Cypermethrin_beta_CONF108_gas

Title:	Cypermethrin_beta_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457014
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_beta_CONF108_gas
Cl	-2.332505	-4.832598	2.917802
Cl	-4.737193	-3.251399	3.108561
O	0.584120	-0.593891	-1.121724
O	1.147242	-2.452813	-0.000112
O	1.742024	4.374880	0.577193
N	2.298746	0.696072	-3.642837
C	-1.743362	-3.216593	-1.106332
C	-1.708270	-3.089371	0.390803
C	-1.152996	-1.975708	-0.462934
C	-0.846909	-4.249688	-1.743482
C	-3.045950	-3.023432	-1.845125
C	-2.928048	-2.867456	1.178498
C	0.306537	-1.737699	-0.471256
C	-3.276929	-3.559765	2.256146
C	1.952159	-0.205538	-1.214318
C	2.281906	0.828985	-0.168519
C	2.139064	0.301146	-2.576183
C	1.854099	2.141418	-0.332157
C	2.966533	0.445934	0.975035
C	2.137073	3.079105	0.650430
C	3.231449	1.390653	1.956714
C	2.827445	2.703333	1.798766
C	1.490233	4.948581	-0.640785
C	2.451336	4.963464	-1.643222
C	0.263779	5.565321	-0.825761
C	2.170199	5.600131	-2.841051
C	-0.000487	6.209791	-2.025536
C	0.946956	6.225439	-3.037167
H	-0.951874	-3.697298	0.873860
H	-1.751397	-1.077266	-0.567467
H	0.066600	-4.426252	-1.180381
H	-0.568945	-3.951249	-2.756154
H	-1.378323	-5.199897	-1.814273
H	-3.632896	-3.943085	-1.832537
H	-2.854391	-2.763148	-2.887012
H	-3.664596	-2.232351	-1.423315
H	-3.611231	-2.087840	0.864694
H	2.603026	-1.075266	-1.087872
H	1.314499	2.430362	-1.226079
H	3.283175	-0.580843	1.102756
H	3.767695	1.102312	2.850701
H	3.041414	3.445766	2.556208
H	3.409683	4.483578	-1.490920
H	-0.470410	5.545575	-0.031132
H	2.915841	5.608729	-3.624703
H	-0.956512	6.695327	-2.169345
H	0.735343	6.722559	-3.973966

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	C14	1.717507
Cl2	C14	1.718741
O3	C15	1.425104
O3	C13	1.344789
O4	C13	1.200062
O5	C20	1.356636
O5	C23	1.369672
N6	C17	1.148571
C7	C11	1.509921
C7	C8	1.502940
C7	C10	1.508931
C7	C9	1.517329
C8	H29	1.083999
C8	C9	1.509119
C8	C12	1.468866
C9	H30	1.084532
C9	C13	1.478835
C10	H32	1.091712
C10	H31	1.087546
C10	H33	1.091013
C11	H36	1.089245
C11	H35	1.090858
C11	H34	1.091066
C12	H37	1.083057
C12	C14	1.327530
C15	C16	1.507537
C15	C17	1.465039
C15	H38	1.093638
C16	C19	1.386780
C16	C18	1.390064
C18	H39	1.083399
C18	C20	1.387375
C19	C21	1.387937
C19	H40	1.082056
C20	C22	1.391580
C21	H41	1.081625
C21	C22	1.382496
C22	H42	1.081993
C23	C24	1.388820
C23	C25	1.385198
C24	H43	1.082550
C24	C26	1.385344
C25	C27	1.387313
C25	H44	1.082062
C26	H45	1.081742
C26	C28	1.387730
C27	H46	1.081855
C27	C28	1.386106
C28	H47	1.081435

Total SCF energy

	Value	Units
Total Energy	-2050.66182110	Eh
Nuclear Repulsion	2681.30562212	Eh
Electronic Energy	-4731.96744322	Eh
One Electron Energy	-8138.02527887	Eh
Two Electron Energy	3406.05783565	Eh
Potential Energy	-4095.19345743	Eh
Kinetic Energy	2044.53163633	Eh
Virial Ratio	2.00299833
Dispersion correction	-0.022950710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.26730	-11.67491	-0.40761
y	15.73238	-15.49114	0.24124
z	-24.65322	24.73835	0.08513
μ [Debye]			1.22320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6618211	Eh
Final Single Point Energy	-2050.68477181
Nuclear Repulsion	2681.30562212	Eh
Dispersion correction	-0.022950710	Eh

Report data

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