Fenpropathrin_CONF108_water

Title:	Fenpropathrin_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419689
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_CONF108_water
O	0.644644	1.551613	0.738221
O	0.713488	2.674058	-1.189666
O	-2.087418	-2.646809	-0.779107
N	-1.416658	1.377794	3.303184
C	3.545001	1.361975	-1.531204
C	3.837173	2.597037	-0.743176
C	2.709565	1.668959	-0.288092
C	2.940936	1.444258	-2.914619
C	4.455427	0.158298	-1.413828
C	5.042426	2.641699	0.170643
C	3.534949	3.968613	-1.300783
C	1.294061	2.037758	-0.343880
C	-0.752555	1.808141	0.811040
C	-1.555245	0.913597	-0.102488
C	-1.107621	1.562196	2.210988
C	-1.436260	-0.466017	0.016075
C	-2.391002	1.472549	-1.058719
C	-2.182128	-1.281951	-0.821463
C	-3.119398	0.641834	-1.897991
C	-3.024009	-0.735225	-1.781058
C	-2.003474	-3.290359	0.432297
C	-1.168325	-4.395441	0.501322
C	-2.762243	-2.901229	1.529495
C	-1.093158	-5.119158	1.683163
C	-2.666545	-3.627165	2.707940
C	-1.834668	-4.735919	2.792222
H	2.955351	1.061820	0.575811
H	2.341663	2.329144	-3.101883
H	3.744135	1.435026	-3.653877
H	2.312632	0.573134	-3.108206
H	5.338065	0.285509	-2.044374
H	4.795725	-0.031675	-0.397883
H	3.935305	-0.739135	-1.754157
H	5.942034	2.884355	-0.398810
H	4.913278	3.418263	0.926644
H	5.223197	1.706031	0.695801
H	2.706747	4.007452	-2.000844
H	3.314100	4.665801	-0.490785
H	4.417534	4.345559	-1.821174
H	-0.975658	2.859362	0.601064
H	-0.773344	-0.899032	0.756541
H	-2.474356	2.547883	-1.147537
H	-3.771586	1.069265	-2.647417
H	-3.596868	-1.385045	-2.429901
H	-0.587201	-4.689351	-0.363364
H	-3.425330	-2.047165	1.474004
H	-0.444032	-5.983199	1.735913
H	-3.254934	-3.323006	3.563563
H	-1.767969	-5.298157	3.713769

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	1.352413
O1	C13	1.422418
O2	C12	1.207185
O3	C21	1.374301
O3	C18	1.368796
N4	C15	1.149957
C5	C9	1.513767
C5	C8	1.511788
C5	C7	1.528895
C5	C6	1.493898
C6	C10	1.513174
C6	C11	1.511121
C6	C7	1.529683
C7	H27	1.084139
C7	C12	1.463823
C8	H29	1.091658
C8	H30	1.091375
C8	H28	1.084997
C9	H32	1.088135
C9	H31	1.092163
C9	H33	1.091667
C10	H36	1.088092
C10	H35	1.091452
C10	H34	1.091995
C11	H37	1.085132
C11	H39	1.091719
C11	H38	1.091303
C13	C14	1.509653
C13	C15	1.465065
C13	H40	1.094957
C14	C16	1.389802
C14	C17	1.387550
C16	H41	1.084089
C16	C18	1.386916
C17	H42	1.082211
C17	C19	1.387453
C18	C20	1.388703
C19	C20	1.385303
C19	H43	1.081520
C20	H44	1.082327
C21	C23	1.389603
C21	C22	1.386883
C22	H45	1.082483
C22	C24	1.387863
C23	C25	1.387398
C23	H46	1.082677
C24	C26	1.388064
C24	H47	1.081995
C25	C26	1.388689
C25	H48	1.082037
C26	H49	1.081577

Solvation input


CPCM Dielectric	-0.03296316Eh
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	-1132.68452927	Eh
Nuclear Repulsion	2237.12555926	Eh
Electronic Energy	-3369.81008852	Eh
One Electron Energy	-5983.58040399	Eh
Two Electron Energy	2613.77031547	Eh
Potential Energy	-2260.33623505	Eh
Kinetic Energy	1127.65170579	Eh
Virial Ratio	2.00446310
Dispersion correction	-0.023884681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.77053	-27.60977	1.16076
y	8.15214	-8.20343	-0.05128
z	-10.55879	9.57518	-0.98361
μ [Debye]			3.86946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68452927	Eh
Final Single Point Energy	-1132.70841395
CPCM Dielectric	-0.03296316	Eh
Nuclear Repulsion	2237.12555926	Eh
Dispersion correction	-0.023884681	Eh

Report data

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