Fenpropathrin_CONF64_gas

Title:	Fenpropathrin_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459452
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF64_gas
O	0.086516	1.580978	-1.487411
O	0.345103	2.236040	0.626792
O	-2.684267	-2.486490	0.047563
N	-1.594169	4.520427	-1.047308
C	3.411977	1.893846	0.089311
C	2.987631	0.514071	0.484014
C	2.193469	1.267026	-0.579318
C	3.261913	3.051945	1.050219
C	4.618654	2.093569	-0.803351
C	3.757629	-0.692833	-0.007853
C	2.389292	0.254922	1.847676
C	0.820828	1.748696	-0.359754
C	-1.277272	1.950856	-1.413196
C	-2.080648	1.084199	-0.465502
C	-1.432301	3.389484	-1.165442
C	-1.977064	-0.292783	-0.617156
C	-2.932823	1.615319	0.491093
C	-2.724337	-1.131470	0.196942
C	-3.687644	0.765792	1.285065
C	-3.584774	-0.608389	1.150517
C	-1.480326	-3.126419	0.006485
C	-0.393509	-2.723874	0.773650
C	-1.391982	-4.250890	-0.802653
C	0.780955	-3.459650	0.723357
C	-0.212461	-4.977391	-0.839182
C	0.880829	-4.585435	-0.080585
H	2.360132	0.920296	-1.593275
H	2.418783	2.975357	1.727404
H	4.168917	3.138018	1.651827
H	3.147222	3.986275	0.498566
H	5.538773	2.064748	-0.216577
H	4.707724	1.350969	-1.593953
H	4.567793	3.070664	-1.286133
H	4.158216	-0.575075	-1.012557
H	4.595411	-0.909679	0.657870
H	3.108891	-1.570489	-0.023068
H	3.189022	0.074501	2.568601
H	1.769871	1.059274	2.229302
H	1.768596	-0.642754	1.817239
H	-1.645650	1.781854	-2.429360
H	-1.318607	-0.717825	-1.365709
H	-3.007652	2.685585	0.627166
H	-4.351099	1.181256	2.031398
H	-4.164318	-1.276499	1.773476
H	-0.462092	-1.852433	1.412540
H	-2.248680	-4.552043	-1.391126
H	1.622194	-3.152040	1.331245
H	-0.149239	-5.854592	-1.469411
H	1.799569	-5.155001	-0.110835

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	1.415004
O1	C12	1.356080
O2	C12	1.198787
O3	C18	1.363818
O3	C21	1.364064
N4	C15	1.148560
C5	C8	1.512302
C5	C7	1.524706
C5	C9	1.514201
C5	C6	1.496542
C6	C11	1.511536
C6	C10	1.513753
C6	C7	1.525880
C7	C12	1.471176
C7	H27	1.084485
C8	H29	1.091786
C8	H30	1.091076
C8	H28	1.084119
C9	H31	1.091675
C9	H33	1.091045
C9	H32	1.088320
C10	H36	1.091500
C10	H34	1.088011
C10	H35	1.091828
C11	H38	1.084575
C11	H37	1.091720
C11	H39	1.091793
C13	C14	1.514804
C13	C15	1.468014
C13	H40	1.094008
C14	C16	1.389175
C14	C17	1.386854
C16	H41	1.083770
C16	C18	1.387288
C17	H42	1.081473
C17	C19	1.386305
C18	C20	1.386820
C19	H43	1.081571
C19	C20	1.384579
C20	H44	1.081813
C21	C23	1.388144
C21	C22	1.389876
C22	C24	1.386817
C22	H45	1.082725
C23	H46	1.082093
C23	C25	1.385788
C24	H47	1.082513
C24	C26	1.386971
C25	H48	1.081974
C25	C26	1.387221
C26	H49	1.081390

Total SCF energy

	Value	Units
Total Energy	-1132.67187007	Eh
Nuclear Repulsion	2318.94621480	Eh
Electronic Energy	-3451.61808487	Eh
One Electron Energy	-6146.41145621	Eh
Two Electron Energy	2694.79337134	Eh
Potential Energy	-2260.40148105	Eh
Kinetic Energy	1127.72961098	Eh
Virial Ratio	2.00438249
Dispersion correction	-0.026652878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.78923	-28.84884	0.94039
y	-2.29338	0.75481	-1.53857
z	6.08830	-6.30250	-0.21420
μ [Debye]			4.61559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67187007	Eh
Final Single Point Energy	-1132.69852294
Nuclear Repulsion	2318.9462148	Eh
Dispersion correction	-0.026652878	Eh

Report data

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