clomazone_CONF15_octanol

Title:	clomazone_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369725
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_CONF15_octanol
Cl	1.824601	-1.448399	-1.159570
O	-1.093072	-1.881330	0.018471
O	-1.647700	1.352954	1.063294
N	-0.856570	-0.763684	0.811850
C	-2.689946	-0.254574	-0.488279
C	-2.466987	-1.754392	-0.344664
C	-1.699686	0.247953	0.549841
C	-2.232420	0.261785	-1.854951
C	-4.111900	0.177159	-0.183797
C	0.413953	-0.686708	1.492863
C	1.369096	0.298771	0.867880
C	2.031903	0.062101	-0.333799
C	1.595106	1.520111	1.496433
C	2.876116	1.005931	-0.899313
C	2.440652	2.472727	0.950711
C	3.076522	2.216446	-0.254197
H	-3.101028	-2.172414	0.446350
H	-2.616892	-2.321142	-1.262945
H	-1.219928	-0.064188	-2.099955
H	-2.899330	-0.105540	-2.636284
H	-2.250363	1.351893	-1.885678
H	-4.803290	-0.249121	-0.912048
H	-4.430744	-0.144510	0.808609
H	-4.208668	1.261991	-0.234159
H	0.830116	-1.692947	1.528241
H	0.228739	-0.392166	2.526715
H	1.094104	1.722862	2.434958
H	3.375489	0.797031	-1.836006
H	2.595021	3.413450	1.462193
H	3.733071	2.954019	-0.696839

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	1.733921
O2	N4	1.390869
O2	C6	1.426753
O3	C7	1.219575
N4	C10	1.443583
N4	C7	1.342722
C5	C6	1.523086
C5	C8	1.530931
C5	C7	1.520145
C5	C9	1.516923
C6	H17	1.096564
C6	H18	1.089457
C8	H20	1.090953
C8	H19	1.091524
C8	H21	1.090689
C9	H24	1.090303
C9	H23	1.090872
C9	H22	1.090910
C10	C11	1.508002
C10	H25	1.089477
C10	H26	1.090830
C11	C12	1.392608
C11	C13	1.392060
C12	C14	1.386837
C13	H27	1.083024
C13	C15	1.385726
C14	C16	1.386248
C14	H28	1.081853
C15	H29	1.081852
C15	C16	1.386295
C16	H30	1.082129

Solvation input


CPCM Dielectric	-0.02339684Eh
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	-1131.15790203	Eh
Nuclear Repulsion	1263.40907777	Eh
Electronic Energy	-2394.56697980	Eh
One Electron Energy	-4057.92192475	Eh
Two Electron Energy	1663.35494495	Eh
Potential Energy	-2258.73199131	Eh
Kinetic Energy	1127.57408927	Eh
Virial Ratio	2.00317834
Dispersion correction	-0.015132767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.43570	15.28468	-0.15103
y	5.98412	-6.60178	-0.61766
z	-0.49556	0.19518	-0.30038
μ [Debye]			1.78749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.15790203	Eh
Final Single Point Energy	-1131.1730348
CPCM Dielectric	-0.02339684	Eh
Nuclear Repulsion	1263.40907777	Eh
Dispersion correction	-0.015132767	Eh

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