Cycloprothrin_CONF2_gas

Title:	Cycloprothrin_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454805
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_CONF2_gas
Cl	-3.954434	-2.874356	0.368938
Cl	-5.302224	-0.315438	0.062138
O	-2.358947	1.196628	0.412759
O	-2.760618	1.529047	-1.766958
O	2.486903	-2.618706	0.104237
O	2.686699	1.025633	0.799297
N	-2.114507	3.101278	3.103118
C	-2.707331	-0.705224	-0.880689
C	-3.999246	-1.352434	-0.477455
C	-3.618418	-1.311231	-1.910886
C	-1.379126	-1.312067	-0.576530
C	-2.640482	0.795413	-0.831900
C	-0.499490	-1.594658	-1.616769
C	-0.943684	-1.498220	0.728056
C	0.781939	-2.040815	-1.364256
C	0.340693	-1.943826	0.998079
C	-1.895684	2.532955	0.563079
C	1.221127	-2.207923	-0.050041
C	-0.461153	2.654559	0.107803
C	-2.026841	2.837138	1.989162
C	0.489542	1.792270	0.635633
C	-0.106623	3.589347	-0.851983
C	3.048377	-2.662692	1.402239
C	1.804670	1.872999	0.206297
C	1.214539	3.670060	-1.264028
C	2.176112	2.820639	-0.742296
C	4.511649	-3.007449	1.264914
C	3.844010	0.674102	0.161696
C	3.830694	0.121056	-1.111974
C	5.033621	0.823761	0.857047
C	5.025846	-0.275158	-1.689766
C	6.222755	0.413578	0.271000
C	6.224512	-0.130901	-1.004233
H	-3.306391	-2.242822	-2.365034
H	-4.168576	-0.644598	-2.562438
H	-0.817235	-1.449444	-2.642046
H	-1.608845	-1.286570	1.554840
H	1.460031	-2.260895	-2.178587
H	0.639702	-2.075317	2.028520
H	-2.528788	3.230415	0.005431
H	0.223423	1.052214	1.379354
H	-0.853770	4.243971	-1.280778
H	2.931999	-1.692835	1.898561
H	2.532525	-3.412399	2.014562
H	1.502643	4.402675	-2.005645
H	3.203684	2.901495	-1.071018
H	4.973451	-3.047154	2.251157
H	5.037074	-2.256437	0.676140
H	4.647461	-3.979135	0.790995
H	2.894082	-0.006964	-1.639385
H	5.022072	1.254093	1.849849
H	5.017431	-0.709387	-2.680628
H	7.151370	0.527410	0.814236
H	7.152959	-0.446237	-1.460628

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	1.742021
Cl2	C9	1.750506
O3	C17	1.422315
O3	C12	1.337689
O4	C12	1.194565
O5	C18	1.339677
O5	C23	1.414919
O6	C24	1.359284
O6	C28	1.367288
N7	C20	1.148196
C8	C11	1.491610
C8	C10	1.502874
C8	C9	1.500174
C8	C12	1.502917
C9	C10	1.483729
C10	H35	1.082402
C10	H34	1.082346
C11	C14	1.387879
C11	C13	1.391300
C13	H36	1.083163
C13	C15	1.380174
C14	C16	1.386038
C14	H37	1.082038
C15	H38	1.082303
C15	C18	1.395698
C16	H39	1.080974
C16	C18	1.394083
C17	C19	1.509948
C17	C20	1.464050
C17	H40	1.094643
C19	C21	1.387792
C19	C22	1.385897
C21	H41	1.082415
C21	C24	1.385788
C22	C25	1.386277
C22	H42	1.081955
C23	C27	1.509596
C23	H43	1.095674
C23	H44	1.096861
C24	C26	1.391337
C25	C26	1.385043
C25	H45	1.081538
C26	H46	1.081897
C27	H48	1.089378
C27	H47	1.089731
C27	H49	1.089595
C28	C29	1.388623
C28	C30	1.386032
C29	H50	1.082494
C29	C31	1.385358
C30	C32	1.387711
C30	H51	1.082116
C31	C33	1.388368
C31	H52	1.081866
C32	C33	1.386607
C32	H53	1.081845
C33	H54	1.081548

Total SCF energy

	Value	Units
Total Energy	-2279.53003876	Eh
Nuclear Repulsion	3797.50484761	Eh
Electronic Energy	-6077.03488637	Eh
One Electron Energy	-10676.88163949	Eh
Two Electron Energy	4599.84675312	Eh
Potential Energy	-4552.06135066	Eh
Kinetic Energy	2272.53131190	Eh
Virial Ratio	2.00307971
Dispersion correction	-0.037671270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.30817	-49.41589	1.89228
y	-2.92534	2.36409	-0.56125
z	-4.35843	3.13843	-1.22001
μ [Debye]			5.89792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.53003876	Eh
Final Single Point Energy	-2279.56771003
Nuclear Repulsion	3797.50484761	Eh
Dispersion correction	-0.037671270	Eh

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