clomazone_CONF23_octanol

Title:	clomazone_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369719
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_CONF23_octanol
Cl	2.144594	-1.935561	-0.056662
O	-1.624112	1.262016	0.847328
O	-1.337400	-2.053457	-0.033277
N	-1.086352	-0.015677	0.964562
C	-2.845812	-0.172703	-0.520736
C	-2.961058	1.029153	0.405961
C	-1.679063	-0.897593	0.133574
C	-4.101051	-1.024593	-0.558367
C	-2.408361	0.240705	-1.928488
C	0.227712	-0.062594	1.547302
C	1.287430	0.549900	0.664161
C	2.174641	-0.200976	-0.103747
C	1.392546	1.938726	0.590254
C	3.126636	0.400550	-0.915690
C	2.327431	2.554842	-0.224556
C	3.196057	1.781928	-0.981121
H	-3.310571	1.940072	-0.079275
H	-3.604035	0.808167	1.266842
H	-4.936412	-0.451198	-0.963970
H	-3.962165	-1.898967	-1.194682
H	-4.385414	-1.372300	0.435878
H	-3.207301	0.802359	-2.415408
H	-1.517457	0.871537	-1.915864
H	-2.191318	-0.633316	-2.543625
H	0.434328	-1.107157	1.770490
H	0.192629	0.462528	2.503349
H	0.733932	2.548461	1.195582
H	3.809127	-0.207533	-1.494193
H	2.381802	3.634705	-0.262623
H	3.936301	2.249048	-1.617387

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	1.735484
O2	N4	1.391197
O2	C6	1.427044
O3	C7	1.216797
N4	C10	1.438246
N4	C7	1.348934
C5	C9	1.531024
C5	C6	1.522007
C5	C8	1.517484
C5	C7	1.521476
C6	H17	1.089673
C6	H18	1.096982
C8	H21	1.091002
C8	H20	1.090283
C8	H19	1.091386
C9	H23	1.091704
C9	H22	1.091261
C9	H24	1.090603
C10	C11	1.509334
C10	H25	1.087941
C10	H26	1.091334
C11	C13	1.394758
C11	C12	1.393069
C12	C14	1.388301
C13	C15	1.384747
C13	H27	1.082576
C14	H28	1.081769
C14	C16	1.384668
C15	C16	1.387191
C15	H29	1.081901
C16	H30	1.082126

Solvation input


CPCM Dielectric	-0.02369181Eh
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	-1131.15930540	Eh
Nuclear Repulsion	1248.28230629	Eh
Electronic Energy	-2379.44161168	Eh
One Electron Energy	-4027.55876208	Eh
Two Electron Energy	1648.11715039	Eh
Potential Energy	-2258.72372257	Eh
Kinetic Energy	1127.56441717	Eh
Virial Ratio	2.00318819
Dispersion correction	-0.014582934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.31861	16.72550	-0.59311
y	9.76376	-7.50844	2.25532
z	-4.71774	4.77727	0.05954
μ [Debye]			5.92942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.1593054	Eh
Final Single Point Energy	-1131.17388833
CPCM Dielectric	-0.02369181	Eh
Nuclear Repulsion	1248.28230629	Eh
Dispersion correction	-0.014582934	Eh

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