aclonifen_CONF2_water

Title:	aclonifen_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/293376
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H9ClN2O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

27
aclonifen_CONF2_water
Cl	0.384548	-2.091585	-0.329310
O	1.404428	-0.007569	1.471785
O	-4.346911	1.929469	0.339271
O	-4.385727	0.249795	-0.964841
N	-2.328750	-1.379089	-1.141601
N	-3.807706	0.965227	-0.163315
C	0.144174	0.214256	1.018363
C	-1.797121	-0.489970	-0.301963
C	-2.459832	0.663122	0.198346
C	-0.470544	-0.676952	0.165339
C	-0.535327	1.342527	1.481194
C	-1.825786	1.546678	1.077232
C	2.459602	0.012367	0.584220
C	2.414528	0.714211	-0.611050
C	3.596588	-0.684942	0.964765
C	3.527353	0.695850	-1.441683
C	4.701609	-0.684721	0.127876
C	4.670855	-0.002543	-1.081839
H	-0.043672	2.032433	2.151851
H	-2.355609	2.416081	1.435743
H	1.532257	1.268997	-0.904840
H	3.612168	-1.225070	1.902651
H	-1.798327	-2.177099	-1.445007
H	-3.267393	-1.265301	-1.479642
H	3.493189	1.236651	-2.378172
H	5.587860	-1.231377	0.421876
H	5.531843	-0.013123	-1.736194

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C10	1.725412
O2	C13	1.378971
O2	C7	1.357585
O3	N6	1.213712
O4	N6	1.219998
N5	C8	1.333474
N5	H23	1.005099
N5	H24	1.004127
N6	C9	1.427876
C7	C11	1.396041
C7	C10	1.378325
C8	C9	1.420956
C8	C10	1.418852
C9	C12	1.398258
C11	C12	1.367533
C11	H19	1.080498
C12	H20	1.079400
C13	C15	1.387008
C13	C14	1.386826
C14	C16	1.388765
C14	H21	1.082821
C15	C17	1.386165
C15	H22	1.082410
C16	C18	1.387385
C16	H25	1.081963
C17	C18	1.389145
C17	H26	1.081993
C18	H27	1.081477

Solvation input


CPCM Dielectric	-0.02379388Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1258.06389972	Eh
Nuclear Repulsion	1397.61762163	Eh
Electronic Energy	-2655.68152135	Eh
One Electron Energy	-4497.41628248	Eh
Two Electron Energy	1841.73476114	Eh
Potential Energy	-2512.29505563	Eh
Kinetic Energy	1254.23115592	Eh
Virial Ratio	2.00305585
Dispersion correction	-0.012040136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.97954	-9.26233	1.71722
y	4.14826	-4.87819	-0.72993
z	-1.66785	1.21552	-0.45233
μ [Debye]			4.88014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1258.06389972	Eh
CPCM Dielectric	-0.02379388	Eh
Nuclear Repulsion	1397.61762163	Eh
Dispersion correction	-0.012040136	Eh

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