Permethrin_cis_CONF31_gas

Title:	Permethrin_cis_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461049
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF31_gas
Cl	-2.883505	-0.745438	0.598291
Cl	-1.347187	-1.232940	-1.789041
O	1.209991	3.215759	1.075893
O	0.670475	3.398623	-1.084158
O	0.708390	-1.716385	0.906993
C	-2.278010	3.655534	-0.212613
C	-1.985098	2.245289	0.224175
C	-1.044084	3.396153	0.601136
C	-3.397906	4.346379	0.532682
C	-2.230495	4.045767	-1.670509
C	-1.556834	1.203920	-0.717637
C	0.337753	3.362216	0.068950
C	-1.888162	-0.078842	-0.637681
C	2.510886	2.759785	0.711438
C	2.451808	1.360953	0.158753
C	1.667009	0.405740	0.792753
C	3.154920	1.018360	-0.986975
C	1.563370	-0.873795	0.268237
C	3.062818	-0.269161	-1.493347
C	2.261919	-1.220337	-0.883192
C	0.899873	-3.066920	0.877760
C	-0.214697	-3.863980	0.661447
C	2.142216	-3.641034	1.119947
C	-0.081871	-5.243673	0.686829
C	2.261795	-5.021916	1.131265
C	1.154506	-5.829203	0.914208
H	-2.575990	1.881905	1.056434
H	-1.093075	3.672775	1.648482
H	-4.363167	4.101803	0.086853
H	-3.435918	4.054401	1.583168
H	-3.276796	5.430262	0.494654
H	-3.193869	3.823893	-2.132275
H	-2.057389	5.118552	-1.765148
H	-1.457828	3.545429	-2.243251
H	-0.910665	1.478473	-1.540863
H	2.982930	3.438332	-0.002218
H	3.083170	2.793999	1.639152
H	1.105067	0.649004	1.686104
H	3.752213	1.761504	-1.499263
H	3.598661	-0.531464	-2.395938
H	2.172657	-2.210572	-1.309326
H	-1.175025	-3.399749	0.481788
H	3.008002	-3.017168	1.301697
H	-0.953116	-5.863303	0.520431
H	3.229467	-5.467887	1.319872
H	1.254769	-6.905998	0.927213

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	C13	1.721245
Cl2	C13	1.717622
O3	C14	1.425857
O3	C12	1.340218
O4	C12	1.200703
O5	C18	1.359764
O5	C21	1.364355
C6	C10	1.509967
C6	C8	1.500680
C6	C9	1.512249
C6	C7	1.505115
C7	C11	1.467947
C7	H27	1.083447
C7	C8	1.533654
C8	C12	1.481164
C8	H28	1.084368
C9	H29	1.091013
C9	H31	1.091291
C9	H30	1.090971
C10	H33	1.090775
C10	H34	1.084152
C10	H32	1.091121
C11	H35	1.081950
C11	C13	1.327271
C14	H37	1.090565
C14	H36	1.092042
C14	C15	1.505218
C15	C17	1.387238
C15	C16	1.389351
C16	H38	1.083066
C16	C18	1.386747
C17	C19	1.386581
C17	H39	1.082340
C18	C20	1.390630
C19	H40	1.081943
C19	C20	1.385086
C20	H41	1.081722
C21	C23	1.389848
C21	C22	1.387214
C22	H42	1.081674
C22	C24	1.386304
C23	C25	1.386096
C23	H43	1.082510
C24	H44	1.081988
C24	C26	1.386786
C25	C26	1.387413
C25	H45	1.082059
C26	H46	1.081531

Total SCF energy

	Value	Units
Total Energy	-1958.42173860	Eh
Nuclear Repulsion	2696.21626460	Eh
Electronic Energy	-4654.63800320	Eh
One Electron Energy	-8046.18422909	Eh
Two Electron Energy	3391.54622589	Eh
Potential Energy	-3911.04594186	Eh
Kinetic Energy	1952.62420325	Eh
Virial Ratio	2.00296910
Dispersion correction	-0.028089588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.56503	-5.38491	0.18012
y	15.90726	-15.57068	0.33659
z	1.56795	-1.20612	0.36182
μ [Debye]			1.33692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4217386	Eh
Final Single Point Energy	-1958.44982819
Nuclear Repulsion	2696.2162646	Eh
Dispersion correction	-0.028089588	Eh

Report data

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