Fenpropathrin_CONF73_water

Title:	Fenpropathrin_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419516
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_CONF73_water
O	0.699335	1.422622	0.613710
O	0.749255	2.766783	-1.169214
O	-2.230885	-2.736077	-0.703059
N	-1.254523	1.251985	3.271419
C	3.593457	1.606802	-1.721641
C	3.881745	2.604146	-0.646971
C	2.736586	1.604363	-0.458565
C	3.029673	2.036761	-3.056678
C	4.493569	0.401029	-1.887602
C	5.072036	2.409103	0.265989
C	3.587289	4.072689	-0.844960
C	1.331150	2.015328	-0.425207
C	-0.689148	1.695226	0.758281
C	-1.529927	0.815743	-0.134448
C	-0.988296	1.440331	2.168518
C	-1.478908	-0.563924	0.029092
C	-2.320572	1.383457	-1.122882
C	-2.250601	-1.371134	-0.792528
C	-3.072643	0.560052	-1.949371
C	-3.047105	-0.814977	-1.786001
C	-2.129451	-3.342891	0.526530
C	-1.321227	-4.466777	0.611350
C	-2.848989	-2.898228	1.629180
C	-1.233606	-5.153394	1.814467
C	-2.741192	-3.587482	2.828234
C	-1.935983	-4.714623	2.928303
H	2.959697	0.804211	0.238026
H	2.379523	1.260713	-3.464260
H	2.467009	2.964242	-3.042038
H	3.853540	2.169281	-3.760765
H	3.978826	-0.373857	-2.458469
H	5.395975	0.671052	-2.439827
H	4.800437	-0.045074	-0.943812
H	5.235703	1.371489	0.549396
H	5.982784	2.771920	-0.214868
H	4.937078	2.979242	1.186810
H	3.356214	4.542971	0.112549
H	4.474989	4.567944	-1.243313
H	2.766717	4.288887	-1.522261
H	-0.911248	2.749841	0.568510
H	-0.848683	-1.002399	0.794428
H	-2.353206	2.458055	-1.245555
H	-3.691391	0.993036	-2.723615
H	-3.641089	-1.457225	-2.423440
H	-0.770372	-4.803555	-0.257600
H	-3.490004	-2.028263	1.561532
H	-0.605524	-6.032090	1.879228
H	-3.298839	-3.240365	3.688123
H	-1.859735	-5.247679	3.866382

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	1.422357
O1	C12	1.352715
O2	C12	1.206993
O3	C18	1.368014
O3	C21	1.374919
N4	C15	1.150105
C5	C8	1.511635
C5	C7	1.526301
C5	C9	1.513814
C5	C6	1.494229
C6	C11	1.510802
C6	C10	1.512723
C6	C7	1.531813
C7	C12	1.464669
C7	H27	1.084094
C8	H30	1.091814
C8	H29	1.084908
C8	H28	1.091361
C9	H32	1.091880
C9	H33	1.088079
C9	H31	1.091466
C10	H36	1.091414
C10	H35	1.091935
C10	H34	1.088002
C11	H37	1.091506
C11	H39	1.085733
C11	H38	1.091776
C13	C14	1.509094
C13	C15	1.463977
C13	H40	1.094328
C14	C16	1.390262
C14	C17	1.387235
C16	C18	1.386419
C16	H41	1.084059
C17	H42	1.082070
C17	C19	1.388053
C18	C20	1.389503
C19	C20	1.384936
C19	H43	1.081563
C20	H44	1.082418
C21	C23	1.389711
C21	C22	1.386918
C22	H45	1.082559
C22	C24	1.388024
C23	C25	1.387235
C23	H46	1.082735
C24	C26	1.387978
C24	H47	1.082029
C25	C26	1.388820
C25	H48	1.082067
C26	H49	1.081644

Solvation input


CPCM Dielectric	-0.03229935Eh
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	-1132.68435195	Eh
Nuclear Repulsion	2227.66432608	Eh
Electronic Energy	-3360.34867803	Eh
One Electron Energy	-5964.62378639	Eh
Two Electron Energy	2604.27510836	Eh
Potential Energy	-2260.33722064	Eh
Kinetic Energy	1127.65286869	Eh
Virial Ratio	2.00446191
Dispersion correction	-0.023745332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.99440	-27.87296	1.12144
y	9.75224	-9.83951	-0.08727
z	-10.54051	9.50386	-1.03666
μ [Debye]			3.88813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68435195	Eh
Final Single Point Energy	-1132.70809728
CPCM Dielectric	-0.03229935	Eh
Nuclear Repulsion	2227.66432608	Eh
Dispersion correction	-0.023745332	Eh

Report data

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