clomazone_CONF3_octanol

Title:	clomazone_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369717
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_CONF3_octanol
Cl	0.558787	2.150619	0.378794
O	-0.611680	-1.556520	-0.609381
O	-2.200852	0.499798	1.655139
N	-0.693868	-0.807688	0.553099
C	-2.687783	-0.487320	-0.549083
C	-1.575894	-0.957646	-1.479209
C	-1.868648	-0.179027	0.698525
C	-3.402808	0.751311	-1.060191
C	-3.680801	-1.604722	-0.226251
C	0.492333	-0.773180	1.357835
C	1.689857	-0.308887	0.570940
C	1.805950	0.985496	0.070428
C	2.725118	-1.198413	0.303300
C	2.906290	1.384022	-0.671799
C	3.838207	-0.816225	-0.430306
C	3.924932	0.476939	-0.922395
H	-1.882346	-1.713518	-2.201529
H	-1.118942	-0.114032	-2.010203
H	-4.158318	1.089458	-0.350598
H	-2.710014	1.575808	-1.234447
H	-3.909193	0.535530	-2.002400
H	-3.182156	-2.517572	0.104375
H	-4.372211	-1.296699	0.559113
H	-4.269356	-1.848768	-1.112128
H	0.693534	-1.763974	1.772776
H	0.278700	-0.112567	2.199170
H	2.651878	-2.210938	0.681505
H	2.969461	2.395056	-1.051348
H	4.630673	-1.527844	-0.620320
H	4.784333	0.788398	-1.501516

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	1.734363
O2	C6	1.430021
O2	N4	1.385231
O3	C7	1.219128
N4	C7	1.340325
N4	C10	1.433828
C5	C8	1.518782
C5	C7	1.523992
C5	C9	1.529344
C5	C6	1.524020
C6	H17	1.089496
C6	H18	1.096560
C8	H19	1.090257
C8	H20	1.090928
C8	H21	1.091213
C9	H22	1.091447
C9	H23	1.090744
C9	H24	1.091207
C10	H26	1.090822
C10	C11	1.506265
C10	H25	1.092854
C11	C13	1.390918
C11	C12	1.392630
C12	C14	1.385811
C13	C15	1.386799
C13	H27	1.083333
C14	C16	1.386805
C14	H28	1.081775
C15	H29	1.081901
C15	C16	1.386343
C16	H30	1.082108

Solvation input


CPCM Dielectric	-0.02461632Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1131.16119340	Eh
Nuclear Repulsion	1261.69100247	Eh
Electronic Energy	-2392.85219587	Eh
One Electron Energy	-4054.21927350	Eh
Two Electron Energy	1661.36707763	Eh
Potential Energy	-2258.72975178	Eh
Kinetic Energy	1127.56855838	Eh
Virial Ratio	2.00318618
Dispersion correction	-0.014954365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.06616	11.07580	1.00964
y	-9.63161	8.47182	-1.15980
z	-6.98718	5.39948	-1.58770
μ [Debye]			5.61806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.1611934	Eh
Final Single Point Energy	-1131.17614776
CPCM Dielectric	-0.02461632	Eh
Nuclear Repulsion	1261.69100247	Eh
Dispersion correction	-0.014954365	Eh

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