clomazone_CONF13_octanol

Title:	clomazone_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/278734
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
clomazone_CONF13_octanol
H	-1.132209	-2.651762	-1.241820
C	-1.632420	-2.005407	-0.531237
C	-1.390931	-0.635081	-0.587707
C	-2.057899	0.172436	0.330728
Cl	-1.835463	1.892256	0.304423
C	-2.922346	-0.357462	1.276792
H	-3.425692	0.293191	1.979500
C	-3.137773	-1.726358	1.313469
C	-2.497343	-2.552897	0.403149
H	-2.665293	-3.621530	0.422233
C	-0.423991	-0.099165	-1.613566
C	1.714101	-0.535607	-0.401154
N	0.861394	0.260361	-1.064923
O	1.111966	1.611274	-0.853157
C	2.498759	1.648039	-0.517018
H	3.103480	1.665466	-1.431900
H	2.674297	2.563388	0.047321
C	2.735399	0.367135	0.271946
C	4.149590	-0.167505	0.142979
C	2.330830	0.521197	1.740761
H	-0.818187	0.776315	-2.128721
H	-0.262915	-0.860223	-2.378166
O	1.648302	-1.753364	-0.363696
H	3.024504	1.192065	2.250294
H	2.356583	-0.440001	2.255627
H	1.326553	0.934327	1.851846
H	4.432898	-0.320445	-0.899321
H	4.257922	-1.118201	0.665547
H	4.861484	0.532485	0.583397
H	-3.810827	-2.140168	2.052915

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	1.083012
C2	C3	1.392587
C2	C9	1.385971
C3	C11	1.508166
C3	C4	1.393001
C4	Cl5	1.734344
C4	C6	1.386758
C6	C8	1.386229
C6	H7	1.081899
C8	C9	1.386362
C8	H30	1.082137
C9	H10	1.081919
C11	N13	1.443081
C11	H22	1.090765
C11	H21	1.089606
C12	C18	1.520216
C12	N13	1.342112
C12	O23	1.220108
N13	O14	1.390179
O14	C15	1.427423
C15	C18	1.522885
C15	H16	1.096814
C15	H17	1.089567
C18	C20	1.531283
C18	C19	1.517369
C19	H29	1.091214
C19	H27	1.090891
C19	H28	1.090246
C20	H26	1.091599
C20	H24	1.091271
C20	H25	1.090712

Solvation input


CPCM Dielectric	-0.02331526Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
Cl	2.3800
N	1.8900
O	1.6280

Total SCF energy

	Value	Units
Total Energy	-1131.15817228	Eh
Nuclear Repulsion	1260.03040106	Eh
Electronic Energy	-2391.18857334	Eh
One Electron Energy	-4051.14212780	Eh
Two Electron Energy	1659.95355446	Eh
Potential Energy	-2258.72660486	Eh
Kinetic Energy	1127.56843258	Eh
Virial Ratio	2.00318361
Dispersion correction	-0.014988179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.69074	-15.52762	0.16312
y	-5.57414	6.26005	0.68591
z	3.22689	-3.21109	0.01580
μ [Debye]			1.79252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.15817228	Eh
CPCM Dielectric	-0.02331526	Eh
Nuclear Repulsion	1260.03040106	Eh
Dispersion correction	-0.014988179	Eh

Report data

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