Cycloprothrin_CONF3_water

Title:	Cycloprothrin_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454866
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C26H21Cl2NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cycloprothrin_CONF3_water
Cl	-3.605244	-3.013499	0.194287
Cl	-5.008606	-0.477726	0.161835
O	-1.825003	1.111928	0.664753
O	-2.819727	1.626487	-1.267404
O	2.613158	-3.160766	0.159719
O	2.736459	2.045472	-1.467298
N	-0.721160	2.625611	3.374646
C	-2.361153	-0.674253	-0.736507
C	-3.656693	-1.401147	-0.468530
C	-3.225636	-1.178867	-1.863207
C	-1.048609	-1.325385	-0.452919
C	-2.383397	0.807753	-0.506017
C	-0.151728	-1.547137	-1.494164
C	-0.674182	-1.686461	0.834562
C	1.074242	-2.142274	-1.262728
C	0.548691	-2.292445	1.082657
C	-1.555687	2.487898	0.903154
C	1.426359	-2.539971	0.027949
C	-0.484482	3.023170	-0.019258
C	-1.098101	2.550727	2.290660
C	0.641533	2.250495	-0.278535
C	-0.637883	4.277300	-0.588850
C	3.023257	-3.598590	1.451364
C	1.626487	2.759302	-1.112444
C	0.355233	4.768848	-1.423726
C	1.489539	4.018517	-1.684290
C	4.355106	-4.292071	1.311861
C	3.374917	1.211896	-0.584852
C	4.046239	0.131647	-1.143688
C	3.427589	1.447899	0.783119
C	4.778409	-0.715245	-0.325777
C	4.150036	0.579976	1.590644
C	4.829230	-0.500336	1.045196
H	-2.861104	-2.038307	-2.411074
H	-3.774991	-0.461277	-2.458659
H	-0.416361	-1.259483	-2.504273
H	-1.342991	-1.512801	1.667607
H	1.758142	-2.317866	-2.083496
H	0.791760	-2.573817	2.097859
H	-2.465463	3.091085	0.823642
H	0.746394	1.265102	0.160755
H	-1.525834	4.862259	-0.386656
H	3.103549	-2.743844	2.130192
H	2.280537	-4.286091	1.868085
H	0.245113	5.744449	-1.877358
H	2.264851	4.399270	-2.336615
H	4.286109	-5.164264	0.661520
H	4.684209	-4.633666	2.292751
H	5.120695	-3.623401	0.917117
H	4.003293	-0.034599	-2.212773
H	2.922718	2.296466	1.226134
H	5.308395	-1.549785	-0.765702
H	4.186695	0.762711	2.656534
H	5.395731	-1.166894	1.681986

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C9	1.744033
Cl2	C9	1.754347
O3	C12	1.332302
O3	C17	1.422202
O4	C12	1.200175
O5	C18	1.345824
O5	C23	1.424155
O6	C28	1.371564
O6	C24	1.366570
N7	C20	1.150095
C8	C12	1.499987
C8	C9	1.509507
C8	C10	1.507123
C8	C11	1.492370
C9	C10	1.476598
C10	H35	1.082261
C10	H34	1.082441
C11	C14	1.388589
C11	C13	1.392035
C13	H36	1.083095
C13	C15	1.382300
C14	C16	1.387150
C14	H37	1.082325
C15	H38	1.082687
C15	C18	1.395706
C16	H39	1.081151
C16	C18	1.394267
C17	C19	1.511569
C17	C20	1.462363
C17	H40	1.094463
C19	C22	1.385933
C19	C21	1.390022
C21	H41	1.083961
C21	C24	1.387236
C22	H42	1.082366
C22	C25	1.387414
C23	C27	1.508045
C23	H43	1.094461
C23	H44	1.094508
C24	C26	1.389743
C25	H45	1.081529
C25	C26	1.384753
C26	H46	1.082409
C27	H49	1.090444
C27	H48	1.089560
C27	H47	1.090149
C28	C30	1.389178
C28	C29	1.389212
C29	C31	1.386462
C29	H50	1.082786
C30	C32	1.388278
C30	H51	1.082231
C31	C33	1.388645
C31	H52	1.082070
C32	H53	1.082062
C32	C33	1.387765
C33	H54	1.082000

Solvation input


CPCM Dielectric	-0.04209752Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2279.54575582	Eh
Nuclear Repulsion	3791.72460267	Eh
Electronic Energy	-6071.27035849	Eh
One Electron Energy	-10666.38104056	Eh
Two Electron Energy	4595.11068207	Eh
Potential Energy	-4551.97763683	Eh
Kinetic Energy	2272.43188101	Eh
Virial Ratio	2.00313051
Dispersion correction	-0.036116374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.36541	-43.45303	0.91238
y	-5.72303	5.17123	-0.55181
z	0.62550	-1.29451	-0.66901
μ [Debye]			3.19955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.54575582	Eh
Final Single Point Energy	-2279.58187219
CPCM Dielectric	-0.04209752	Eh
Nuclear Repulsion	3791.72460267	Eh
Dispersion correction	-0.036116374	Eh

Report data

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