Cypermethrin_CONF134_gas

Title:	Cypermethrin_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456610
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_CONF134_gas
Cl	-4.347588	-3.699481	0.015374
Cl	-3.307613	-6.388669	0.101544
O	1.457925	-1.133267	-0.498742
O	-0.574273	-0.255697	-0.177396
O	1.287060	4.593859	0.645683
N	3.910277	-0.573604	-2.646028
C	-0.636137	-2.408827	2.121975
C	-1.468426	-2.856014	0.956254
C	-0.039144	-2.409115	0.728049
C	-1.007226	-1.111533	2.798826
C	-0.079048	-3.433078	3.082230
C	-1.816134	-4.265229	0.735631
C	0.203804	-1.153436	-0.011430
C	-3.000023	-4.713799	0.336871
C	1.850272	0.058779	-1.168113
C	2.216653	1.155606	-0.197175
C	3.003471	-0.312938	-1.991232
C	1.557329	2.372839	-0.258039
C	3.205062	0.932219	0.753717
C	1.908727	3.386296	0.627090
C	3.529873	1.941726	1.643398
C	2.893388	3.171019	1.580926
C	0.801841	5.131939	-0.514690
C	1.594372	5.245619	-1.650209
C	-0.495986	5.617931	-0.506065
C	1.071679	5.848977	-2.782917
C	-1.002996	6.228641	-1.643432
C	-0.225485	6.342552	-2.785853
H	-2.213665	-2.137302	0.635573
H	0.694433	-3.185556	0.541143
H	-1.699323	-1.314826	3.617299
H	-1.485796	-0.401424	2.129568
H	-0.124659	-0.629877	3.223451
H	0.767632	-3.015509	3.628530
H	0.269586	-4.340743	2.591259
H	-0.836893	-3.722392	3.811705
H	-1.051466	-5.013627	0.902658
H	1.056555	0.403399	-1.838496
H	0.767415	2.526675	-0.982503
H	3.723093	-0.017290	0.795260
H	4.299617	1.778321	2.385530
H	3.152457	3.966530	2.267015
H	2.611173	4.873327	-1.648469
H	-1.096625	5.521647	0.388864
H	1.688335	5.939471	-3.667427
H	-2.014882	6.611708	-1.635056
H	-0.625635	6.815506	-3.672322

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	1.717013
Cl2	C14	1.719064
O3	C15	1.422311
O3	C13	1.345622
O4	C13	1.199535
O5	C23	1.368003
O5	C20	1.358317
N6	C17	1.148478
C7	C11	1.510473
C7	C8	1.500529
C7	C9	1.516387
C7	C10	1.509571
C8	C12	1.468149
C8	H29	1.083865
C8	C9	1.514808
C9	C13	1.477357
C9	H30	1.084403
C10	H31	1.090974
C10	H33	1.091432
C10	H32	1.086826
C11	H35	1.089245
C11	H36	1.090947
C11	H34	1.090722
C12	H37	1.082920
C12	C14	1.327335
C15	C16	1.509962
C15	C17	1.464775
C15	H38	1.094606
C16	C19	1.389622
C16	C18	1.385665
C18	C20	1.390694
C18	H39	1.082810
C19	C21	1.384247
C19	H40	1.082427
C20	C22	1.387698
C21	C22	1.385705
C21	H41	1.081650
C22	H42	1.081976
C23	C24	1.389400
C23	C25	1.385863
C24	H43	1.082815
C24	C26	1.385740
C25	C27	1.386950
C25	H44	1.082098
C26	H45	1.082041
C26	C28	1.387897
C27	H46	1.082000
C27	C28	1.386587
C28	H47	1.081496

Total SCF energy

	Value	Units
Total Energy	-2050.66154640	Eh
Nuclear Repulsion	2689.90100498	Eh
Electronic Energy	-4740.56255138	Eh
One Electron Energy	-8155.06627176	Eh
Two Electron Energy	3414.50372038	Eh
Potential Energy	-4095.19337947	Eh
Kinetic Energy	2044.53183308	Eh
Virial Ratio	2.00299810
Dispersion correction	-0.023204482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.90541	-18.11496	-0.20955
y	27.41398	-26.93996	0.47403
z	12.37865	-11.20120	1.17745
μ [Debye]			3.26994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6615464	Eh
Final Single Point Energy	-2050.68475088
Nuclear Repulsion	2689.90100498	Eh
Dispersion correction	-0.023204482	Eh

Report data

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