Cyphenothrin_RR_CONF187_water

Title:	Cyphenothrin_RR_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458852
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF187_water
O	-0.799458	1.865580	-0.539514
O	0.895523	0.447036	-0.198177
O	-2.062530	-3.852278	0.238396
N	-3.529557	2.000499	-2.374349
C	1.468581	2.552441	2.115890
C	2.468515	2.692966	1.021992
C	0.995180	2.681813	0.670175
C	1.351862	1.233351	2.838032
C	1.156750	3.740925	2.991487
C	3.258385	3.935957	0.820660
C	0.412931	1.543236	-0.045977
C	3.629221	4.417767	-0.368302
C	3.271869	3.766316	-1.668429
C	4.434269	5.675244	-0.486653
C	-1.518316	0.825697	-1.189078
C	-2.018081	-0.215127	-0.213927
C	-2.642540	1.496990	-1.842929
C	-1.794205	-1.557236	-0.480289
C	-2.675017	0.183043	0.944197
C	-2.214562	-2.509345	0.439922
C	-3.099512	-0.780460	1.845109
C	-2.864342	-2.125541	1.604637
C	-0.969188	-4.357667	-0.420695
C	-1.188069	-5.480237	-1.207068
C	0.309222	-3.834285	-0.269134
C	-0.116852	-6.085578	-1.847392
C	1.368805	-4.444290	-0.926319
C	1.164481	-5.568152	-1.715676
H	2.983251	1.769335	0.766710
H	0.549581	3.639391	0.426338
H	1.676775	0.385207	2.238934
H	1.975282	1.253906	3.733747
H	0.324588	1.049622	3.158581
H	1.866253	3.804056	3.818859
H	1.193673	4.684086	2.446732
H	0.157982	3.645330	3.420509
H	3.564874	4.470581	1.715446
H	2.768754	2.808642	-1.548717
H	2.620343	4.416754	-2.257959
H	4.167115	3.600798	-2.272453
H	4.645141	6.122648	0.484407
H	5.387169	5.485138	-0.986776
H	3.910253	6.416872	-1.094878
H	-0.915648	0.358392	-1.975121
H	-1.289900	-1.846632	-1.394130
H	-2.854085	1.231192	1.147702
H	-3.610959	-0.483348	2.750629
H	-3.186714	-2.876413	2.314346
H	-2.189322	-5.878798	-1.310689
H	0.488505	-2.963434	0.348863
H	-0.290398	-6.961982	-2.457789
H	2.364416	-4.036564	-0.810839
H	1.997299	-6.037726	-2.221562

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.348099
O1	C15	1.421284
O2	C11	1.207358
O3	C23	1.373032
O3	C20	1.366454
N4	C17	1.150099
C5	C7	1.526741
C5	C8	1.508347
C5	C6	1.488700
C5	C9	1.508775
C6	C7	1.514799
C6	H29	1.087757
C6	C10	1.486424
C7	H30	1.083961
C7	C11	1.465689
C8	H32	1.091504
C8	H31	1.088042
C8	H33	1.091696
C9	H34	1.091753
C9	H35	1.089805
C9	H36	1.091208
C10	H37	1.086462
C10	C12	1.335399
C12	C13	1.497471
C12	C14	1.497784
C13	H40	1.092569
C13	H39	1.093207
C13	H38	1.088391
C14	H41	1.089768
C14	H43	1.092951
C14	H42	1.092832
C15	H44	1.095192
C15	C17	1.463569
C15	C16	1.511291
C16	C19	1.389732
C16	C18	1.386480
C18	H45	1.083134
C18	C20	1.389244
C19	C21	1.385704
C19	H46	1.082634
C20	C22	1.387833
C21	H47	1.081582
C21	C22	1.386497
C22	H48	1.082321
C23	C25	1.389688
C23	C24	1.387968
C24	C26	1.387068
C24	H49	1.082634
C25	H50	1.082795
C25	C27	1.388061
C26	H51	1.082029
C26	C28	1.388126
C27	C28	1.388488
C27	H52	1.082043
C28	H53	1.081668

Solvation input


CPCM Dielectric	-0.03434210Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1210.09169488	Eh
Nuclear Repulsion	2479.61288913	Eh
Electronic Energy	-3689.70458401	Eh
One Electron Energy	-6570.65705925	Eh
Two Electron Energy	2880.95247524	Eh
Potential Energy	-2414.78782262	Eh
Kinetic Energy	1204.69612773	Eh
Virial Ratio	2.00447878
Dispersion correction	-0.026190518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.63421	-25.02323	1.61097
y	22.49121	-22.20756	0.28365
z	9.73549	-8.72422	1.01127
μ [Debye]			4.88816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09169488	Eh
Final Single Point Energy	-1210.1178854
CPCM Dielectric	-0.0343421	Eh
Nuclear Repulsion	2479.61288913	Eh
Dispersion correction	-0.026190518	Eh

Report data

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