Fenpropathrin_CONF835_water

Title:	Fenpropathrin_CONF835_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412686
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_CONF835_water
O	0.382545	1.694108	-0.665001
O	-0.081597	2.212375	1.445288
O	-2.462778	-2.353817	0.438860
N	-1.339268	4.611600	-0.523400
C	2.788409	0.097367	0.348561
C	3.330373	1.484953	0.223874
C	2.027937	1.256007	0.995597
C	2.246937	-0.647536	-0.850369
C	3.417230	-0.872290	1.327573
C	4.507046	1.917100	1.072680
C	3.340584	2.204604	-1.105253
C	0.699559	1.760908	0.638603
C	-0.923191	2.080716	-1.043874
C	-2.008954	1.162990	-0.514640
C	-1.159957	3.491228	-0.711526
C	-1.699367	-0.173965	-0.287521
C	-3.303165	1.625322	-0.329889
C	-2.691413	-1.039933	0.150334
C	-4.286000	0.742523	0.099904
C	-3.991689	-0.586137	0.345452
C	-1.269280	-2.937722	0.068321
C	-1.011697	-3.214275	-1.266865
C	-0.368121	-3.289621	1.059786
C	0.168359	-3.859996	-1.606700
C	0.805801	-3.943874	0.707408
C	1.078161	-4.227483	-0.623399
H	2.150299	1.309104	2.071861
H	1.440120	-1.316971	-0.547689
H	1.875533	-0.023971	-1.656647
H	3.040811	-1.271793	-1.265854
H	3.696769	-0.415095	2.274572
H	2.719476	-1.681555	1.551850
H	4.313141	-1.323108	0.895670
H	4.478749	1.521983	2.085850
H	5.444660	1.596763	0.613788
H	4.534787	3.005548	1.149096
H	2.582899	1.882088	-1.812065
H	3.218871	3.279143	-0.957072
H	4.310271	2.052167	-1.583514
H	-0.914260	2.023603	-2.136052
H	-0.691888	-0.536397	-0.441786
H	-3.560380	2.660932	-0.511934
H	-5.296305	1.099473	0.248118
H	-4.758802	-1.268436	0.688828
H	-1.726315	-2.934990	-2.030926
H	-0.585426	-3.064925	2.096116
H	0.373039	-4.080221	-2.646067
H	1.509677	-4.226631	1.478892
H	1.994775	-4.734244	-0.894538

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	1.343259
O1	C13	1.413491
O2	C12	1.210276
O3	C18	1.364482
O3	C21	1.379377
N4	C15	1.150121
C5	C6	1.494880
C5	C7	1.529516
C5	C8	1.511789
C5	C9	1.514634
C6	C11	1.511483
C6	C7	1.531115
C6	C10	1.513863
C7	C12	1.465250
C7	H27	1.084498
C8	H30	1.092044
C8	H28	1.091198
C8	H29	1.084831
C9	H31	1.088107
C9	H33	1.091986
C9	H32	1.091820
C10	H35	1.091933
C10	H34	1.087856
C10	H36	1.091480
C11	H39	1.091908
C11	H38	1.091515
C11	H37	1.085213
C13	C14	1.516968
C13	H40	1.093707
C13	C15	1.468352
C14	C16	1.390998
C14	C17	1.386674
C16	C18	1.387722
C16	H41	1.081743
C17	H42	1.082492
C17	C19	1.389252
C18	C20	1.390942
C19	H43	1.081710
C19	C20	1.382841
C20	H44	1.082544
C21	C22	1.387643
C21	C23	1.385252
C22	H45	1.082806
C22	C24	1.387435
C23	H46	1.082446
C23	C25	1.389356
C24	H47	1.081978
C24	C26	1.389125
C25	H48	1.081934
C25	C26	1.387682
C26	H49	1.081898

Solvation input


CPCM Dielectric	-0.03950159Eh
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	-1132.68053148	Eh
Nuclear Repulsion	2357.60032099	Eh
Electronic Energy	-3490.28085247	Eh
One Electron Energy	-6223.89413333	Eh
Two Electron Energy	2733.61328086	Eh
Potential Energy	-2260.33069942	Eh
Kinetic Energy	1127.65016794	Eh
Virial Ratio	2.00446093
Dispersion correction	-0.028948581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.40591	-26.61109	1.79482
y	-5.95295	3.45008	-2.50287
z	-0.93482	-0.57376	-1.50859
μ [Debye]			8.71713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68053148	Eh
Final Single Point Energy	-1132.70948006
CPCM Dielectric	-0.03950159	Eh
Nuclear Repulsion	2357.60032099	Eh
Dispersion correction	-0.028948581	Eh

Report data

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