Fenpropathrin_CONF564_water

Title:	Fenpropathrin_CONF564_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412758
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_CONF564_water
O	0.595056	1.607783	-0.272338
O	1.189306	3.648124	-0.946396
O	-2.002068	-2.279567	1.564701
N	-1.588867	3.594544	1.383695
C	3.965815	2.050493	-1.344484
C	4.101343	2.929400	-0.141486
C	2.867208	2.048874	-0.275899
C	3.687643	2.637671	-2.708486
C	4.783955	0.782708	-1.452299
C	5.053073	2.537104	0.969482
C	4.026582	4.435079	-0.268048
C	1.518857	2.558383	-0.545720
C	-0.764478	1.952284	-0.482017
C	-1.597525	0.695499	-0.458661
C	-1.205962	2.876441	0.570185
C	-1.419752	-0.250384	0.543766
C	-2.545947	0.501458	-1.452699
C	-2.198485	-1.397710	0.538086
C	-3.325894	-0.646187	-1.436352
C	-3.159505	-1.601318	-0.447520
C	-2.203984	-3.622467	1.333822
C	-1.554109	-4.274671	0.293831
C	-3.036756	-4.312266	2.200288
C	-1.753206	-5.636415	0.122482
C	-3.218768	-5.677593	2.023521
C	-2.585135	-6.342091	0.982767
H	2.862234	1.161693	0.348325
H	3.060888	3.525043	-2.704679
H	4.628754	2.905126	-3.192828
H	3.196606	1.895319	-3.340585
H	5.776508	1.006760	-1.848911
H	4.914696	0.267249	-0.503168
H	4.308016	0.081923	-2.140497
H	4.798648	3.074759	1.884882
H	5.034682	1.474781	1.204485
H	6.078434	2.804974	0.706890
H	3.474214	4.797349	-1.128612
H	3.578730	4.874717	0.624638
H	5.041060	4.830736	-0.347523
H	-0.903135	2.460647	-1.440542
H	-0.685365	-0.108294	1.327439
H	-2.676587	1.238826	-2.234044
H	-4.072008	-0.801681	-2.203712
H	-3.776713	-2.490310	-0.447980
H	-0.897916	-3.730281	-0.373951
H	-3.534262	-3.787354	3.005726
H	-1.250395	-6.147912	-0.687723
H	-3.867895	-6.218743	2.699217
H	-2.735655	-7.404172	0.842999

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	1.418090
O1	C12	1.353435
O2	C12	1.206930
O3	C18	1.367549
O3	C21	1.377482
N4	C15	1.150690
C5	C7	1.532584
C5	C9	1.512698
C5	C8	1.510847
C5	C6	1.496011
C6	C11	1.512837
C6	C7	1.521999
C6	C10	1.514575
C7	C12	1.466442
C7	H27	1.084791
C8	H29	1.091700
C8	H28	1.086400
C8	H30	1.091674
C9	H31	1.092091
C9	H32	1.087953
C9	H33	1.091437
C10	H35	1.088161
C10	H34	1.091679
C10	H36	1.091821
C11	H39	1.091800
C11	H38	1.091211
C11	H37	1.084860
C13	C14	1.507986
C13	H40	1.093814
C13	C15	1.468368
C14	C16	1.389661
C14	C17	1.387540
C16	C18	1.386656
C16	H41	1.083355
C17	H42	1.082256
C17	C19	1.387686
C18	C20	1.391558
C19	H43	1.081529
C19	C20	1.384828
C20	H44	1.082244
C21	C23	1.385675
C21	C22	1.388988
C22	H45	1.082997
C22	C24	1.386848
C23	C25	1.388702
C23	H46	1.082486
C24	C26	1.389307
C24	H47	1.082072
C25	C26	1.387882
C25	H48	1.082023
C26	H49	1.081761

Solvation input


CPCM Dielectric	-0.03543251Eh
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	-1132.68485228	Eh
Nuclear Repulsion	2167.44700108	Eh
Electronic Energy	-3300.13185335	Eh
One Electron Energy	-5843.89759437	Eh
Two Electron Energy	2543.76574102	Eh
Potential Energy	-2260.32661439	Eh
Kinetic Energy	1127.64176212	Eh
Virial Ratio	2.00447224
Dispersion correction	-0.022737655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.33594	-29.40350	0.93245
y	4.76764	-7.38585	-2.61822
z	-9.17654	7.49263	-1.68391
μ [Debye]			8.25989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68485228	Eh
Final Single Point Energy	-1132.70758993
CPCM Dielectric	-0.03543251	Eh
Nuclear Repulsion	2167.44700108	Eh
Dispersion correction	-0.022737655	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License