clomazone_CONF19_water

Title:	clomazone_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369705
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
clomazone_CONF19_water
Cl	2.486920	-1.896420	-0.300698
O	-1.777893	0.743876	1.460492
O	-1.164166	-1.687598	-0.890465
N	-1.111248	-0.383100	0.976646
C	-2.914020	-0.022100	-0.427042
C	-3.102713	0.601547	0.949409
C	-1.642145	-0.813015	-0.185930
C	-4.070864	-0.910845	-0.846134
C	-2.608071	1.034114	-1.492174
C	0.257960	-0.519451	1.404747
C	1.231535	0.340945	0.636018
C	2.254058	-0.181434	-0.153316
C	1.138138	1.731219	0.721976
C	3.143764	0.639284	-0.834676
C	2.012575	2.562847	0.043734
C	3.019823	2.014211	-0.737399
H	-3.558022	1.590654	0.934757
H	-3.684892	-0.055827	1.605189
H	-3.875022	-1.379478	-1.810615
H	-4.257911	-1.698963	-0.115963
H	-4.983217	-0.321504	-0.945515
H	-2.354593	0.566337	-2.443897
H	-3.485642	1.662332	-1.649609
H	-1.778716	1.682946	-1.204181
H	0.508382	-1.574944	1.329919
H	0.296818	-0.275487	2.466374
H	0.370787	2.170495	1.345288
H	3.931896	0.204143	-1.434204
H	1.914391	3.636198	0.133752
H	3.716595	2.651628	-1.265117

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	C12	1.736987
O2	N4	1.395922
O2	C6	1.427099
O3	C7	1.220545
N4	C10	1.441039
N4	C7	1.348429
C5	C6	1.522878
C5	C9	1.530914
C5	C8	1.517825
C5	C7	1.517019
C6	H17	1.088969
C6	H18	1.095956
C8	H20	1.090535
C8	H19	1.090043
C8	H21	1.090682
C9	H24	1.091674
C9	H22	1.090341
C9	H23	1.090676
C10	C11	1.509660
C10	H26	1.089991
C10	H25	1.087371
C11	C12	1.393370
C11	C13	1.396056
C12	C14	1.389031
C13	H27	1.081808
C13	C15	1.384289
C14	C16	1.383925
C14	H28	1.081635
C15	H29	1.081585
C15	C16	1.387703
C16	H30	1.081794

Solvation input


CPCM Dielectric	-0.02974631Eh
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	-1131.15250182	Eh
Nuclear Repulsion	1244.58167322	Eh
Electronic Energy	-2375.73417504	Eh
One Electron Energy	-4020.24629048	Eh
Two Electron Energy	1644.51211544	Eh
Potential Energy	-2258.71393589	Eh
Kinetic Energy	1127.56143407	Eh
Virial Ratio	2.00318481
Dispersion correction	-0.014697454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.20485	18.28092	-0.92392
y	10.88805	-8.77434	2.11371
z	-2.34899	3.22466	0.87567
μ [Debye]			6.27170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.15250182	Eh
Final Single Point Energy	-1131.16719928
CPCM Dielectric	-0.02974631	Eh
Nuclear Repulsion	1244.58167322	Eh
Dispersion correction	-0.014697454	Eh

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