clomazone_CONF6_water

Title:	clomazone_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/278695
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
clomazone_CONF6_water
H	-1.511079	-1.482488	2.733799
C	-1.884308	-1.357911	1.724970
C	-1.418804	-0.288030	0.968749
C	-1.908600	-0.151093	-0.327009
Cl	-1.376929	1.173221	-1.314776
C	-2.818688	-1.048499	-0.862484
H	-3.178290	-0.921950	-1.874674
C	-3.264460	-2.108314	-0.087038
C	-2.802032	-2.260749	1.211583
H	-3.147191	-3.084787	1.821174
C	-0.431692	0.675396	1.565247
C	1.468776	-0.292825	0.207615
N	0.828541	0.681791	0.859467
O	1.438106	1.920828	0.722714
C	2.226442	1.810669	-0.466571
H	1.622737	2.089962	-1.336271
H	3.060828	2.504156	-0.372195
C	2.637917	0.344591	-0.528986
C	2.726897	-0.172453	-1.955288
C	3.927303	0.062968	0.242460
H	-0.281225	0.438319	2.620190
H	-0.823935	1.692778	1.519762
O	1.163820	-1.478202	0.217672
H	4.121030	-1.008661	0.297609
H	3.890513	0.452691	1.260658
H	4.772169	0.529816	-0.265158
H	2.969606	-1.234644	-1.974626
H	3.511203	0.356088	-2.498290
H	1.789181	-0.025953	-2.493229
H	-3.973124	-2.811348	-0.503662

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.082846
C2	C3	1.390399
C2	C9	1.385965
C3	C11	1.502794
C3	C4	1.391992
C4	Cl5	1.735559
C4	C6	1.385760
C6	C8	1.386808
C6	H7	1.081599
C8	C9	1.386900
C8	H30	1.081682
C9	H10	1.081561
C11	N13	1.444422
C11	H21	1.091673
C11	H22	1.091325
C12	C18	1.521766
C12	N13	1.335922
C12	O23	1.224017
N13	O14	1.387618
O14	C15	1.431086
C15	C18	1.524005
C15	H16	1.094917
C15	H17	1.089051
C18	C20	1.528711
C18	C19	1.519733
C19	H29	1.090942
C19	H28	1.090570
C19	H27	1.089739
C20	H25	1.090855
C20	H26	1.090606
C20	H24	1.090395

Solvation input


CPCM Dielectric	-0.03120107Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
Cl	2.3800
N	1.8900
O	1.5200

Total SCF energy

	Value	Units
Total Energy	-1131.15026293	Eh
Nuclear Repulsion	1273.05332734	Eh
Electronic Energy	-2404.20359027	Eh
One Electron Energy	-4077.48826472	Eh
Two Electron Energy	1673.28467445	Eh
Potential Energy	-2258.72839667	Eh
Kinetic Energy	1127.57813374	Eh
Virial Ratio	2.00316797
Dispersion correction	-0.015374453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.97857	-13.91746	0.06112
y	-3.82727	4.78862	0.96136
z	0.79733	-0.66520	0.13213
μ [Debye]			2.47144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.15026293	Eh
CPCM Dielectric	-0.03120107	Eh
Nuclear Repulsion	1273.05332734	Eh
Dispersion correction	-0.015374453	Eh

Report data

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