Fenpropathrin_CONF570_water

Title:	Fenpropathrin_CONF570_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412757
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_CONF570_water
O	0.729912	1.729513	-0.043142
O	1.483223	2.892192	-1.789457
O	-2.821573	-2.710772	-0.646719
N	-1.841787	3.762597	-0.911680
C	4.285368	2.095998	-0.468421
C	4.015979	3.512016	-0.073984
C	2.914938	2.473368	0.106478
C	4.421396	1.709317	-1.922470
C	5.138639	1.210173	0.411681
C	4.600234	4.059207	1.211212
C	3.913885	4.602031	-1.116390
C	1.691898	2.420683	-0.697438
C	-0.492913	1.524922	-0.733032
C	-1.298240	0.503498	0.027885
C	-1.231319	2.790482	-0.830034
C	-1.685398	-0.659070	-0.620595
C	-1.631185	0.711234	1.361804
C	-2.420358	-1.615101	0.066734
C	-2.360910	-0.255113	2.035309
C	-2.763918	-1.420029	1.397092
C	-2.834386	-3.949976	-0.052664
C	-1.801765	-4.383227	0.769624
C	-3.898385	-4.785234	-0.359118
C	-1.850776	-5.666556	1.294808
C	-3.927599	-6.070249	0.164455
C	-2.910184	-6.514131	0.997743
H	2.761777	2.143967	1.128274
H	5.460943	1.829242	-2.233844
H	4.161303	0.657769	-2.056365
H	3.809415	2.286061	-2.609435
H	4.915517	0.159638	0.217736
H	6.197307	1.366382	0.194308
H	4.988051	1.382300	1.475277
H	5.641693	4.351475	1.062408
H	4.050773	4.949989	1.521173
H	4.566832	3.354604	2.039809
H	3.609311	4.268562	-2.102832
H	3.211948	5.373514	-0.795180
H	4.890184	5.078660	-1.224314
H	-0.315444	1.169650	-1.752595
H	-1.420674	-0.825604	-1.657749
H	-1.332132	1.617595	1.873035
H	-2.630465	-0.100418	3.071294
H	-3.344209	-2.158240	1.935439
H	-0.964150	-3.736160	0.997437
H	-4.692920	-4.433969	-1.005154
H	-1.047807	-6.005122	1.936352
H	-4.756900	-6.722329	-0.076070
H	-2.939439	-7.513798	1.409947

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	1.418840
O1	C12	1.353232
O2	C12	1.207631
O3	C21	1.374297
O3	C18	1.367656
N4	C15	1.150802
C5	C8	1.510723
C5	C9	1.512394
C5	C6	1.494409
C5	C7	1.533296
C6	C7	1.524351
C6	C10	1.514101
C6	C11	1.511677
C7	C12	1.464542
C7	H27	1.084449
C8	H28	1.091785
C8	H30	1.085852
C8	H29	1.091480
C9	H33	1.087907
C9	H32	1.091985
C9	H31	1.091339
C10	H36	1.088188
C10	H34	1.091879
C10	H35	1.091547
C11	H37	1.084912
C11	H39	1.091780
C11	H38	1.091365
C13	H40	1.094176
C13	C15	1.468433
C13	C14	1.506935
C14	C16	1.386356
C14	C17	1.390448
C16	C18	1.388014
C16	H41	1.083282
C17	C19	1.385617
C17	H42	1.082719
C18	C20	1.387782
C19	H43	1.081599
C19	C20	1.388080
C20	H44	1.082363
C21	C22	1.389306
C21	C23	1.386962
C22	C24	1.387499
C22	H45	1.082679
C23	C25	1.387893
C23	H46	1.082606
C24	H47	1.082111
C24	C26	1.388876
C25	H48	1.082035
C25	C26	1.387996
C26	H49	1.081713

Solvation input


CPCM Dielectric	-0.03583641Eh
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	-1132.68533839	Eh
Nuclear Repulsion	2152.69472471	Eh
Electronic Energy	-3285.38006309	Eh
One Electron Energy	-5814.23039671	Eh
Two Electron Energy	2528.85033361	Eh
Potential Energy	-2260.33502202	Eh
Kinetic Energy	1127.64968364	Eh
Virial Ratio	2.00446562
Dispersion correction	-0.022594481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.76874	-31.14543	1.62331
y	8.06198	-10.38932	-2.32735
z	3.92837	-2.24948	1.67889
μ [Debye]			8.38036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68533839	Eh
Final Single Point Energy	-1132.70793287
CPCM Dielectric	-0.03583641	Eh
Nuclear Repulsion	2152.69472471	Eh
Dispersion correction	-0.022594481	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License