Fenpropathrin_CONF307_gas

Title:	Fenpropathrin_CONF307_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412994
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_CONF307_gas
O	0.628168	1.310188	0.421512
O	0.825810	2.993526	-1.039712
O	-3.059465	-2.666553	-0.328500
N	-1.275662	1.331583	3.131750
C	3.598128	1.719048	-1.744608
C	3.913075	2.566774	-0.552130
C	2.722055	1.612262	-0.501276
C	3.076566	2.347077	-3.017340
C	4.441724	0.499931	-2.053860
C	5.077164	2.213230	0.348476
C	3.699427	4.062991	-0.596082
C	1.326391	2.077224	-0.443232
C	-0.756044	1.601575	0.585290
C	-1.593406	0.693349	-0.281885
C	-1.041165	1.439307	2.012575
C	-1.930052	-0.583585	0.152446
C	-1.973422	1.133596	-1.541603
C	-2.653703	-1.421417	-0.684810
C	-2.696167	0.285590	-2.368102
C	-3.035419	-0.987552	-1.950063
C	-2.460847	-3.303797	0.726403
C	-1.124438	-3.674774	0.664618
C	-3.232268	-3.613225	1.834398
C	-0.560847	-4.358616	1.729983
C	-2.658724	-4.305256	2.891299
C	-1.323696	-4.675020	2.845563
H	2.888199	0.721673	0.094437
H	2.509104	1.614359	-3.593397
H	2.431573	3.205147	-2.865796
H	3.919305	2.664796	-3.634459
H	4.759926	-0.046123	-1.168198
H	3.878086	-0.196943	-2.676106
H	5.338735	0.783988	-2.607543
H	6.009067	2.612441	-0.056595
H	4.933640	2.652344	1.336944
H	5.210557	1.142806	0.489692
H	3.553010	4.451502	0.413186
H	4.589509	4.545514	-1.004336
H	2.847944	4.378796	-1.189090
H	-0.958263	2.644416	0.324515
H	-1.645177	-0.914180	1.144017
H	-1.701164	2.125052	-1.877829
H	-2.997086	0.620666	-3.351583
H	-3.601646	-1.651283	-2.590122
H	-0.533053	-3.432776	-0.209368
H	-4.272556	-3.317435	1.863101
H	0.480196	-4.649629	1.685100
H	-3.259965	-4.548063	3.757198
H	-0.878955	-5.209238	3.674053

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	C12	1.350423
O1	C13	1.423999
O2	C12	1.202489
O3	C21	1.370125
O3	C18	1.357189
N4	C15	1.148541
C5	C7	1.524723
C5	C9	1.514443
C5	C8	1.512050
C5	C6	1.496608
C6	C10	1.513667
C6	C11	1.512033
C6	C7	1.527157
C7	C12	1.472222
C7	H27	1.084263
C8	H30	1.091783
C8	H29	1.084097
C8	H28	1.091206
C9	H33	1.091733
C9	H31	1.088037
C9	H32	1.091106
C10	H35	1.091095
C10	H34	1.091740
C10	H36	1.087908
C11	H38	1.091671
C11	H37	1.091330
C11	H39	1.084626
C13	C15	1.464502
C13	H40	1.093807
C13	C14	1.509318
C14	C16	1.390156
C14	C17	1.387487
C16	H41	1.083356
C16	C18	1.388031
C17	H42	1.081738
C17	C19	1.387291
C18	C20	1.390975
C19	C20	1.382295
C19	H43	1.081695
C20	H44	1.082048
C21	C23	1.385095
C21	C22	1.388319
C22	H45	1.082659
C22	C24	1.385741
C23	C25	1.387407
C23	H46	1.081903
C24	C26	1.388009
C24	H47	1.081884
C25	C26	1.386044
C25	H48	1.081770
C26	H49	1.081471

Total SCF energy

	Value	Units
Total Energy	-1132.67608892	Eh
Nuclear Repulsion	2223.72113525	Eh
Electronic Energy	-3356.39722417	Eh
One Electron Energy	-5956.12469423	Eh
Two Electron Energy	2599.72747006	Eh
Potential Energy	-2260.39815891	Eh
Kinetic Energy	1127.72206999	Eh
Virial Ratio	2.00439294
Dispersion correction	-0.023517597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.39934	-30.38941	1.00993
y	9.65975	-10.14684	-0.48709
z	-10.87560	9.86884	-1.00676
μ [Debye]			3.83026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67608892	Eh
Final Single Point Energy	-1132.69960652
Nuclear Repulsion	2223.72113525	Eh
Dispersion correction	-0.023517597	Eh

Report data

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