clomazone_CONF3_water

Title:	clomazone_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/278698
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
clomazone_CONF3_water
H	-0.411166	-2.252679	1.066056
C	-1.212776	-1.742958	0.544711
C	-1.268710	-0.351257	0.602037
C	-2.303305	0.281205	-0.079766
Cl	-2.435836	2.012554	-0.080165
C	-3.263801	-0.439466	-0.776740
H	-4.062201	0.076406	-1.292690
C	-3.189627	-1.821986	-0.808571
C	-2.157307	-2.477528	-0.151146
H	-2.093021	-3.556901	-0.174365
C	-0.203599	0.385614	1.370189
C	2.126540	-0.285610	0.727555
N	1.025278	0.471810	0.630236
O	0.966491	1.202211	-0.546494
C	1.905837	0.567024	-1.421891
H	1.403834	-0.234084	-1.976454
H	2.266405	1.319831	-2.121405
C	2.978618	0.005370	-0.497844
C	3.616836	-1.261180	-1.040255
C	4.040077	1.046223	-0.137069
H	0.029853	-0.149287	2.289979
H	-0.523461	1.384878	1.663882
O	2.383924	-1.047382	1.649703
H	3.600570	1.976714	0.224503
H	4.641331	1.280051	-1.016433
H	4.710110	0.666937	0.635158
H	2.873551	-2.033568	-1.241278
H	4.346250	-1.664568	-0.337960
H	4.139685	-1.048251	-1.973354
H	-3.939127	-2.382763	-1.350736

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	1.083603
C2	C3	1.394004
C2	C9	1.384178
C3	C11	1.505821
C3	C4	1.391133
C4	Cl5	1.736414
C4	C6	1.388413
C6	C8	1.384874
C6	H7	1.081559
C8	C9	1.388390
C8	H30	1.081741
C9	H10	1.081535
C11	N13	1.437045
C11	H22	1.089539
C11	H21	1.089327
C12	C18	1.520628
C12	N13	1.340125
C12	O23	1.223479
N13	O14	1.386231
O14	C15	1.432534
C15	C18	1.523213
C15	H16	1.096048
C15	H17	1.089058
C18	C20	1.529781
C18	C19	1.518447
C19	H27	1.090626
C19	H29	1.090589
C19	H28	1.089947
C20	H24	1.090740
C20	H25	1.090625
C20	H26	1.090475

Solvation input


CPCM Dielectric	-0.02779920Eh
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	-1131.15345788	Eh
Nuclear Repulsion	1240.47292465	Eh
Electronic Energy	-2371.62638253	Eh
One Electron Energy	-4011.53532304	Eh
Two Electron Energy	1639.90894052	Eh
Potential Energy	-2258.72319035	Eh
Kinetic Energy	1127.56973247	Eh
Virial Ratio	2.00317827
Dispersion correction	-0.014458058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.68677	-18.94632	-0.25955
y	-8.93243	8.68007	-0.25236
z	-5.02964	3.49508	-1.53457
μ [Debye]			4.00763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.15345788	Eh
CPCM Dielectric	-0.0277992	Eh
Nuclear Repulsion	1240.47292465	Eh
Dispersion correction	-0.014458058	Eh

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