clomazone_CONF4_water

Title:	clomazone_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369699
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_CONF4_water
Cl	1.278566	-1.749301	0.377632
O	-1.159902	1.211259	-0.617113
O	-1.833645	-1.295265	1.653317
N	-1.025679	0.562016	0.604181
C	-2.677061	-0.567673	-0.539420
C	-2.468733	0.846938	-1.064112
C	-1.814523	-0.517339	0.710920
C	-4.128565	-0.865869	-0.208486
C	-2.096333	-1.626369	-1.480017
C	0.132330	0.941779	1.366693
C	1.394528	0.954733	0.544267
C	1.989072	-0.201893	0.047995
C	2.009848	2.169128	0.256852
C	3.154764	-0.160964	-0.700371
C	3.177871	2.231265	-0.487825
C	3.749311	1.063043	-0.968255
H	-2.478667	0.927692	-2.150054
H	-3.207216	1.537235	-0.641317
H	-4.235544	-1.860456	0.224518
H	-4.538128	-0.141553	0.496765
H	-4.735748	-0.832484	-1.113862
H	-1.069032	-1.402751	-1.770242
H	-2.107483	-2.611440	-1.012509
H	-2.697624	-1.680181	-2.388255
H	0.202187	0.242270	2.200031
H	-0.022576	1.933561	1.795294
H	1.560753	3.081081	0.630608
H	3.596946	-1.075882	-1.070502
H	3.637071	3.188837	-0.692926
H	4.659578	1.096397	-1.551751

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	1.734345
O2	N4	1.389637
O2	C6	1.430237
O3	C7	1.222148
N4	C10	1.437578
N4	C7	1.341147
C5	C7	1.519821
C5	C6	1.523098
C5	C8	1.518322
C5	C9	1.530622
C6	H17	1.088986
C6	H18	1.095729
C8	H21	1.090638
C8	H19	1.090018
C8	H20	1.090759
C9	H23	1.090437
C9	H22	1.090680
C9	H24	1.090570
C10	H25	1.090250
C10	C11	1.506551
C10	H26	1.091479
C11	C12	1.391960
C11	C13	1.391395
C12	C14	1.385844
C13	H27	1.083069
C13	C15	1.386608
C14	C16	1.386882
C14	H28	1.081479
C15	C16	1.386398
C15	H29	1.081608
C16	H30	1.081742

Solvation input


CPCM Dielectric	-0.03067852Eh
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	-1131.15451901	Eh
Nuclear Repulsion	1264.50230404	Eh
Electronic Energy	-2395.65682305	Eh
One Electron Energy	-4060.13883524	Eh
Two Electron Energy	1664.48201219	Eh
Potential Energy	-2258.72704852	Eh
Kinetic Energy	1127.57252951	Eh
Virial Ratio	2.00317673
Dispersion correction	-0.015037950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.52602	12.75993	0.23391
y	4.69339	-2.90840	1.78499
z	-7.14822	5.62854	-1.51968
μ [Debye]			5.98825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.15451901	Eh
Final Single Point Energy	-1131.16955696
CPCM Dielectric	-0.03067852	Eh
Nuclear Repulsion	1264.50230404	Eh
Dispersion correction	-0.015037950	Eh

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