Fenpropathrin_CONF748_gas

Title:	Fenpropathrin_CONF748_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412894
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF748_gas
O	0.264869	1.782912	0.042685
O	0.966984	3.804944	0.660641
O	-2.633217	-2.365761	-0.769268
N	-1.627859	2.089898	2.821453
C	3.195058	0.893710	0.512963
C	3.066301	1.160761	-0.957097
C	2.600375	2.216513	0.037598
C	2.340502	-0.154347	1.190297
C	4.547152	0.990821	1.188161
C	4.292225	1.536507	-1.764969
C	2.100391	0.366104	-1.809636
C	1.226543	2.695066	0.284788
C	-1.078634	2.178440	0.263877
C	-1.960845	1.224652	-0.499675
C	-1.373662	2.138701	1.702147
C	-1.883657	-0.136753	-0.229937
C	-2.815125	1.701554	-1.479172
C	-2.651397	-1.023322	-0.968943
C	-3.599351	0.805776	-2.195185
C	-3.517091	-0.551663	-1.952334
C	-1.565612	-2.933513	-0.125640
C	-1.798567	-3.624021	1.051803
C	-0.286566	-2.851501	-0.661092
C	-0.738331	-4.243469	1.698155
C	0.765832	-3.462884	0.000675
C	0.544880	-4.160537	1.180384
H	3.279250	3.056391	0.138970
H	1.374508	-0.329018	0.728670
H	2.870902	-1.108625	1.192486
H	2.159937	0.118299	2.231424
H	5.166995	1.799839	0.807621
H	4.420746	1.159547	2.258717
H	5.104457	0.059995	1.065256
H	4.965693	2.213844	-1.243862
H	4.862370	0.646295	-2.037928
H	3.993588	2.031817	-2.690393
H	2.630140	-0.484991	-2.243288
H	1.234788	-0.020251	-1.282918
H	1.732447	0.973891	-2.637939
H	-1.244833	3.203452	-0.080182
H	-1.231698	-0.497148	0.556131
H	-2.871173	2.761931	-1.688879
H	-4.271683	1.170416	-2.959902
H	-4.116502	-1.255013	-2.515070
H	-2.801960	-3.675186	1.453297
H	-0.116566	-2.316084	-1.586870
H	-0.919068	-4.785490	2.616725
H	1.763380	-3.395920	-0.412968
H	1.369048	-4.639258	1.691480

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	C13	1.417875
O1	C12	1.347388
O2	C12	1.200194
O3	C21	1.369810
O3	C18	1.357329
N4	C15	1.148845
C5	C8	1.512439
C5	C9	1.514424
C5	C7	1.526246
C5	C6	1.499657
C6	C7	1.523521
C6	C10	1.515497
C6	C11	1.513699
C7	H27	1.084685
C7	C12	1.475646
C8	H28	1.084783
C8	H29	1.091776
C8	H30	1.091277
C9	H32	1.091117
C9	H31	1.087900
C9	H33	1.091848
C10	H36	1.091295
C10	H34	1.088070
C10	H35	1.091810
C11	H39	1.091272
C11	H37	1.092269
C11	H38	1.084422
C13	H40	1.093914
C13	C15	1.468755
C13	C14	1.506990
C14	C16	1.390014
C14	C17	1.384429
C16	H41	1.082976
C16	C18	1.386203
C17	H42	1.082367
C17	C19	1.389282
C18	C20	1.392460
C19	H43	1.081566
C19	C20	1.381443
C20	H44	1.081973
C21	C22	1.384717
C21	C23	1.389026
C22	H45	1.081949
C22	C24	1.387655
C23	C25	1.385376
C23	H46	1.082883
C24	H47	1.081769
C24	C26	1.386216
C25	H48	1.081983
C25	C26	1.388255
C26	H49	1.081502

Total SCF energy

	Value	Units
Total Energy	-1132.67022304	Eh
Nuclear Repulsion	2328.49018886	Eh
Electronic Energy	-3461.16041190	Eh
One Electron Energy	-6165.15638126	Eh
Two Electron Energy	2703.99596935	Eh
Potential Energy	-2260.39789063	Eh
Kinetic Energy	1127.72766759	Eh
Virial Ratio	2.00438276
Dispersion correction	-0.027881740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.42928	-26.61156	0.81772
y	-3.95275	2.82023	-1.13252
z	-5.55457	4.04607	-1.50850
μ [Debye]			5.22576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67022304	Eh
Final Single Point Energy	-1132.69810478
Nuclear Repulsion	2328.49018886	Eh
Dispersion correction	-0.027881740	Eh

Report data

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