Cypermethrin_theta_CONF174_gas

Title:	Cypermethrin_theta_CONF174_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457536
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_theta_CONF174_gas
Cl	0.878894	-6.148996	-1.394406
Cl	3.633544	-5.663176	-2.099147
O	-0.418255	0.080898	-0.860762
O	-1.578703	-1.783623	-0.421710
O	-2.019954	4.275173	2.208772
N	-0.937847	2.534048	-3.006482
C	1.052877	-2.525904	1.137461
C	0.970091	-3.263470	-0.166297
C	0.798218	-1.758042	-0.144522
C	-0.053619	-2.742398	2.140599
C	2.399649	-2.302885	1.784004
C	2.149805	-3.847516	-0.816520
C	-0.530425	-1.199909	-0.472256
C	2.204799	-5.057778	-1.359497
C	-1.624139	0.752519	-1.222599
C	-2.296705	1.378293	-0.025338
C	-1.229867	1.750180	-2.219513
C	-1.797960	2.560839	0.513440
C	-3.391335	0.747657	0.544175
C	-2.415257	3.116796	1.624437
C	-3.996161	1.313299	1.658454
C	-3.516763	2.489290	2.200551
C	-0.902963	4.919838	1.741513
C	0.341871	4.589438	2.254219
C	-1.040528	5.919433	0.791895
C	1.461427	5.278907	1.813512
C	0.086049	6.602211	0.358077
C	1.337143	6.283930	0.865289
H	0.045398	-3.810001	-0.311772
H	1.632311	-1.161662	-0.496874
H	-1.007360	-2.982232	1.678014
H	-0.193211	-1.855208	2.760830
H	0.212944	-3.569148	2.800767
H	2.712929	-3.194453	2.329284
H	2.344597	-1.478541	2.496168
H	3.185305	-2.060308	1.069540
H	3.055956	-3.256559	-0.865657
H	-2.315305	0.055245	-1.705717
H	-0.948077	3.050762	0.054074
H	-3.765528	-0.177912	0.129084
H	-4.852841	0.829943	2.108456
H	-3.989338	2.936623	3.065126
H	0.427809	3.806999	2.997126
H	-2.021002	6.161788	0.403292
H	2.434764	5.029065	2.214175
H	-0.016637	7.384288	-0.382111
H	2.212730	6.819419	0.524430

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	1.717556
Cl2	C14	1.718983
O3	C13	1.343125
O3	C15	1.426940
O4	C13	1.200901
O5	C20	1.356300
O5	C23	1.371712
N6	C17	1.148497
C7	C10	1.509135
C7	C11	1.510480
C7	C8	1.500214
C7	C9	1.515897
C8	H29	1.083936
C8	C12	1.468205
C8	C9	1.515364
C9	H30	1.084220
C9	C13	1.477909
C10	H33	1.091051
C10	H32	1.091457
C10	H31	1.086797
C11	H36	1.089292
C11	H34	1.091040
C11	H35	1.090757
C12	C14	1.327623
C12	H37	1.082938
C15	C16	1.509096
C15	H38	1.094214
C15	C17	1.464451
C16	C18	1.391921
C16	C19	1.385735
C18	H39	1.083209
C18	C20	1.387248
C19	H40	1.081203
C19	C21	1.388302
C20	C22	1.392475
C21	H41	1.081682
C21	C22	1.380814
C22	H42	1.082092
C23	C25	1.385600
C23	C24	1.386233
C24	C26	1.386721
C24	H43	1.082362
C25	H44	1.082163
C25	C27	1.386925
C26	C28	1.387316
C26	H45	1.081821
C27	C28	1.387012
C27	H46	1.081696
C28	H47	1.081474

Total SCF energy

	Value	Units
Total Energy	-2050.66208721	Eh
Nuclear Repulsion	2697.94841755	Eh
Electronic Energy	-4748.61050476	Eh
One Electron Energy	-8171.30324579	Eh
Two Electron Energy	3422.69274103	Eh
Potential Energy	-4095.19351206	Eh
Kinetic Energy	2044.53142485	Eh
Virial Ratio	2.00299857
Dispersion correction	-0.023253794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.51561	5.87179	0.35618
y	28.72421	-28.56796	0.15625
z	23.31403	-21.85642	1.45761
μ [Debye]			3.83458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66208721	Eh
Final Single Point Energy	-2050.68534101
Nuclear Repulsion	2697.94841755	Eh
Dispersion correction	-0.023253794	Eh

Report data

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