clomazone_CONF15_water

Title:	clomazone_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369708
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_water
Cl	1.779382	-1.432207	-1.179752
O	-1.101188	-1.893931	0.049926
O	-1.636697	1.354879	1.057885
N	-0.870643	-0.775736	0.846976
C	-2.678005	-0.255583	-0.487567
C	-2.469066	-1.756699	-0.342410
C	-1.695747	0.240659	0.556023
C	-2.205516	0.257021	-1.850387
C	-4.099697	0.185404	-0.194476
C	0.414320	-0.689255	1.504712
C	1.355627	0.300042	0.867001
C	2.001714	0.070774	-0.345074
C	1.595580	1.515841	1.501947
C	2.843055	1.015040	-0.914136
C	2.436809	2.470012	0.952063
C	3.056188	2.220258	-0.262947
H	-3.121311	-2.171477	0.434770
H	-2.602344	-2.319236	-1.265306
H	-1.190812	-0.071082	-2.082807
H	-2.866252	-0.115059	-2.634216
H	-2.224767	1.346645	-1.884884
H	-4.785383	-0.235007	-0.930947
H	-4.427446	-0.139386	0.793765
H	-4.188727	1.270808	-0.243075
H	0.835364	-1.693393	1.533027
H	0.246906	-0.398080	2.541980
H	1.110518	1.711135	2.450258
H	3.331325	0.810305	-1.857256
H	2.602052	3.405699	1.468717
H	3.710735	2.957671	-0.707918

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	1.733514
O2	N4	1.392408
O2	C6	1.429633
O3	C7	1.223454
N4	C10	1.446107
N4	C7	1.341085
C5	C6	1.522523
C5	C8	1.530780
C5	C7	1.516630
C5	C9	1.517096
C6	H17	1.096117
C6	H18	1.089012
C8	H20	1.090598
C8	H19	1.091465
C8	H21	1.090340
C9	H24	1.090133
C9	H23	1.090655
C9	H22	1.090550
C10	C11	1.507131
C10	H25	1.089207
C10	H26	1.090291
C11	C12	1.392522
C11	C13	1.392444
C12	C14	1.386840
C13	H27	1.082921
C13	C15	1.385814
C14	C16	1.386371
C14	H28	1.081573
C15	H29	1.081548
C15	C16	1.386455
C16	H30	1.081762

Solvation input


CPCM Dielectric	-0.02902454Eh
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	-1131.15112801	Eh
Nuclear Repulsion	1265.20877636	Eh
Electronic Energy	-2396.35990437	Eh
One Electron Energy	-4061.63968322	Eh
Two Electron Energy	1665.27977886	Eh
Potential Energy	-2258.72702381	Eh
Kinetic Energy	1127.57589580	Eh
Virial Ratio	2.00317072
Dispersion correction	-0.015221318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.16855	15.03551	-0.13304
y	5.94721	-6.64773	-0.70052
z	-0.49317	0.14664	-0.34653
μ [Debye]			2.01510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.15112801	Eh
Final Single Point Energy	-1131.16634933
CPCM Dielectric	-0.02902454	Eh
Nuclear Repulsion	1265.20877636	Eh
Dispersion correction	-0.015221318	Eh

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