clomazone_CONF18_gas

Title:	clomazone_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369737
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_CONF18_gas
Cl	0.728640	0.825304	1.809226
O	-1.298089	-0.093785	-1.561703
O	-1.794263	-1.346384	1.613667
N	-0.966312	-0.880800	-0.464636
C	-3.018798	0.057101	0.009266
C	-2.711660	0.016130	-1.483634
C	-1.879113	-0.809931	0.535318
C	-2.844413	1.465817	0.586238
C	-4.375068	-0.522446	0.369986
C	0.405629	-1.286322	-0.403121
C	1.365961	-0.146775	-0.634891
C	1.572369	0.862319	0.300926
C	2.070309	-0.071389	-1.830482
C	2.451976	1.905587	0.060436
C	2.953637	0.964065	-2.088969
C	3.142664	1.955512	-1.139500
H	-3.186209	-0.854486	-1.956606
H	-2.999233	0.916727	-2.026713
H	-1.891091	1.909980	0.297364
H	-3.643397	2.119216	0.229932
H	-2.887773	1.444381	1.675116
H	-5.180083	0.097851	-0.029193
H	-4.501294	-1.532860	-0.021900
H	-4.493259	-0.570551	1.451912
H	0.594034	-2.066647	-1.145542
H	0.540068	-1.735171	0.582235
H	1.914267	-0.842582	-2.574817
H	2.594479	2.671876	0.809775
H	3.487351	0.998404	-3.028919
H	3.828477	2.770738	-1.327041

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	1.728646
O2	N4	1.390333
O2	C6	1.419986
O3	C7	1.207401
N4	C10	1.431941
N4	C7	1.355779
C5	C6	1.524717
C5	C8	1.532249
C5	C9	1.518375
C5	C7	1.525568
C6	H18	1.090279
C6	H17	1.098577
C8	H20	1.091906
C8	H19	1.090666
C8	H21	1.089952
C9	H24	1.089425
C9	H23	1.091075
C9	H22	1.091861
C10	C11	1.508152
C10	H26	1.091085
C10	H25	1.093432
C11	C12	1.391628
C11	C13	1.389686
C12	C14	1.385623
C13	H27	1.083108
C13	C15	1.385370
C14	C16	1.385420
C14	H28	1.081210
C15	C16	1.385709
C15	H29	1.081451
C16	H30	1.081714

Total SCF energy

	Value	Units
Total Energy	-1131.14046713	Eh
Nuclear Repulsion	1267.72941591	Eh
Electronic Energy	-2398.86988303	Eh
One Electron Energy	-4065.87691423	Eh
Two Electron Energy	1667.00703119	Eh
Potential Energy	-2258.74581433	Eh
Kinetic Energy	1127.60534720	Eh
Virial Ratio	2.00313507
Dispersion correction	-0.015160277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.73949	12.81652	0.07703
y	1.29914	-0.72268	0.57646
z	-8.20225	6.86859	-1.33366
μ [Debye]			3.69819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.14046713	Eh
Final Single Point Energy	-1131.1556274
Nuclear Repulsion	1267.72941591	Eh
Dispersion correction	-0.015160277	Eh

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