Cyphenothrin_RR_CONF107_gas

Title:	Cyphenothrin_RR_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420830
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF107_gas
O	-1.190448	1.991918	-0.473261
O	0.492483	0.551447	-0.786078
O	-2.026048	-3.651653	0.034897
N	-4.098196	2.563831	-1.924768
C	1.478964	1.985545	1.850222
C	2.318083	2.387988	0.673720
C	0.814970	2.491702	0.579108
C	1.400986	0.523215	2.217424
C	1.398470	2.898944	3.048961
C	3.130954	3.621888	0.662027
C	0.073611	1.564113	-0.294244
C	4.441547	3.705833	0.424156
C	5.329069	2.532197	0.141224
C	5.140286	5.032713	0.425479
C	-2.061357	1.110233	-1.172775
C	-2.498139	-0.035208	-0.290566
C	-3.197948	1.934617	-1.589530
C	-2.059335	-1.317768	-0.579884
C	-3.283129	0.208056	0.829757
C	-2.397839	-2.366049	0.267432
C	-3.627035	-0.847245	1.657745
C	-3.182043	-2.131620	1.388367
C	-0.846746	-3.935004	-0.596000
C	0.336559	-3.275655	-0.287297
C	-0.861004	-4.958953	-1.531336
C	1.505678	-3.646553	-0.932564
C	0.318761	-5.327456	-2.159274
C	1.504644	-4.670350	-1.868440
H	2.727255	1.550582	0.119031
H	0.382166	3.483647	0.651362
H	0.434935	0.282779	2.666135
H	1.548227	-0.136314	1.365177
H	2.173120	0.290031	2.952659
H	0.491900	2.699000	3.622355
H	2.253268	2.735599	3.707367
H	1.391811	3.954044	2.779602
H	2.598282	4.547298	0.860950
H	6.119775	2.462007	0.892104
H	4.804833	1.579605	0.131560
H	5.828067	2.648321	-0.823654
H	5.949852	5.051235	1.159462
H	5.597353	5.235183	-0.546556
H	4.462675	5.854677	0.652989
H	-1.577576	0.723099	-2.075358
H	-1.439253	-1.491613	-1.449611
H	-3.629769	1.209258	1.051861
H	-4.242989	-0.669792	2.528969
H	-3.441762	-2.956889	2.038089
H	0.349656	-2.475026	0.441104
H	-1.791782	-5.462577	-1.756804
H	2.424986	-3.127195	-0.697534
H	0.305638	-6.128326	-2.886629
H	2.421923	-4.954470	-2.365760

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	1.346443
O1	C15	1.423085
O2	C11	1.201186
O3	C20	1.358337
O3	C23	1.367140
N4	C17	1.148365
C5	C7	1.520794
C5	C8	1.509744
C5	C6	1.500079
C5	C9	1.509222
C6	C7	1.509655
C6	H29	1.084597
C6	C10	1.477635
C7	H30	1.084663
C7	C11	1.474035
C8	H33	1.091392
C8	H32	1.087650
C8	H31	1.091973
C9	H34	1.091159
C9	H35	1.091265
C9	H36	1.088960
C10	H37	1.086137
C10	C12	1.334647
C12	C13	1.498388
C12	C14	1.499616
C13	H40	1.092462
C13	H39	1.087358
C13	H38	1.092686
C14	H43	1.089285
C14	H42	1.093049
C14	H41	1.092919
C15	C16	1.510333
C15	H44	1.094794
C15	C17	1.464627
C16	C19	1.389428
C16	C18	1.386079
C18	C20	1.389756
C18	H45	1.082196
C19	C21	1.384737
C19	H46	1.082541
C20	C22	1.387958
C21	H47	1.081628
C21	C22	1.385713
C22	H48	1.081971
C23	C25	1.386913
C23	C24	1.389334
C24	H49	1.082472
C24	C26	1.385920
C25	H50	1.082045
C25	C27	1.386343
C26	C28	1.387092
C26	H51	1.081711
C27	H52	1.081947
C27	C28	1.386611
C28	H53	1.081412

Total SCF energy

	Value	Units
Total Energy	-1210.08319185	Eh
Nuclear Repulsion	2496.20955613	Eh
Electronic Energy	-3706.29274799	Eh
One Electron Energy	-6603.25985843	Eh
Two Electron Energy	2896.96711045	Eh
Potential Energy	-2414.85536043	Eh
Kinetic Energy	1204.77216857	Eh
Virial Ratio	2.00440832
Dispersion correction	-0.026309958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.99302	-32.43729	1.55573
y	15.54294	-15.84872	-0.30578
z	13.87478	-12.92649	0.94829
μ [Debye]			4.69584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08319185	Eh
Final Single Point Energy	-1210.10950181
Nuclear Repulsion	2496.20955613	Eh
Dispersion correction	-0.026309958	Eh

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