Fenpropathrin_CONF157_water

Title:	Fenpropathrin_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419667
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_CONF157_water
O	0.095371	2.606002	0.346440
O	0.896964	0.557374	0.711772
O	-2.893325	-2.227333	-0.660318
N	-1.164989	1.306996	3.245200
C	3.702499	1.791523	0.039748
C	3.149130	1.499789	-1.316713
C	2.285882	2.251064	-0.297338
C	3.952331	0.677759	1.031015
C	4.709917	2.906224	0.222209
C	3.593202	2.315958	-2.511236
C	2.803822	0.087016	-1.726133
C	1.077396	1.676273	0.295816
C	-1.191257	2.191974	0.784553
C	-1.858852	1.256501	-0.198425
C	-1.146330	1.665550	2.152226
C	-2.079336	-0.082664	0.085992
C	-2.225901	1.781603	-1.433223
C	-2.638048	-0.902461	-0.885573
C	-2.803029	0.955526	-2.384275
C	-3.003181	-0.391242	-2.121727
C	-2.039687	-2.977092	0.112370
C	-0.657815	-2.844867	0.037547
C	-2.618559	-3.928454	0.939945
C	0.141206	-3.671528	0.814713
C	-1.805408	-4.757227	1.700047
C	-0.424195	-4.629080	1.646902
H	2.193542	3.312920	-0.496289
H	3.849140	1.047729	2.052753
H	3.301384	-0.184310	0.926423
H	4.979680	0.325262	0.916807
H	4.720928	3.233402	1.263352
H	5.714867	2.555855	-0.021987
H	4.504979	3.782694	-0.389097
H	4.530642	1.925516	-2.913000
H	2.846717	2.256522	-3.305320
H	3.740905	3.369801	-2.285166
H	3.680632	-0.381536	-2.177952
H	2.472762	-0.559063	-0.918396
H	2.015706	0.096167	-2.481644
H	-1.765640	3.119682	0.837942
H	-1.814347	-0.492601	1.052466
H	-2.065170	2.829789	-1.651248
H	-3.094044	1.359871	-3.344335
H	-3.443442	-1.040710	-2.867445
H	-0.200856	-2.111237	-0.615091
H	-3.696433	-4.021114	0.984654
H	1.216942	-3.566495	0.760793
H	-2.259122	-5.500511	2.342526
H	0.206854	-5.271247	2.246594

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	1.420836
O1	C12	1.353267
O2	C12	1.207274
O3	C21	1.374003
O3	C18	1.367915
N4	C15	1.150435
C5	C9	1.513520
C5	C7	1.526961
C5	C6	1.493758
C5	C8	1.511786
C6	C11	1.510890
C6	C10	1.513346
C6	C7	1.532559
C7	C12	1.463781
C7	H27	1.084272
C8	H28	1.091547
C8	H30	1.092128
C8	H29	1.085281
C9	H33	1.088069
C9	H31	1.091396
C9	H32	1.091932
C10	H36	1.087892
C10	H34	1.092087
C10	H35	1.091486
C11	H37	1.092006
C11	H39	1.091791
C11	H38	1.086028
C13	H40	1.092432
C13	C15	1.466175
C13	C14	1.512296
C14	C16	1.386676
C14	C17	1.391109
C16	C18	1.388584
C16	H41	1.082746
C17	H42	1.082619
C17	C19	1.385633
C18	C20	1.386630
C19	C20	1.386642
C19	H43	1.081619
C20	H44	1.082467
C21	C23	1.387466
C21	C22	1.390199
C22	C24	1.387728
C22	H45	1.083033
C23	H46	1.082773
C23	C25	1.387744
C24	H47	1.082196
C24	C26	1.388929
C25	C26	1.388163
C25	H48	1.082177
C26	H49	1.081773

Solvation input


CPCM Dielectric	-0.03541988Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.68301717	Eh
Nuclear Repulsion	2303.32615632	Eh
Electronic Energy	-3436.00917349	Eh
One Electron Energy	-6116.63190737	Eh
Two Electron Energy	2680.62273388	Eh
Potential Energy	-2260.33130440	Eh
Kinetic Energy	1127.64828723	Eh
Virial Ratio	2.00446481
Dispersion correction	-0.025611409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.87810	-28.90840	0.96970
y	5.61669	-4.17865	1.43804
z	-9.77513	7.49235	-2.28277
μ [Debye]			7.28717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68301717	Eh
Final Single Point Energy	-1132.70862858
CPCM Dielectric	-0.03541988	Eh
Nuclear Repulsion	2303.32615632	Eh
Dispersion correction	-0.025611409	Eh

Report data

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