clomazone_CONF1_gas

Title:	clomazone_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369740
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_CONF1_gas
Cl	2.409279	-1.846774	-0.510139
O	-0.917844	-1.318323	-0.587153
O	-2.277821	0.828613	1.724867
N	-1.014717	-0.771233	0.690911
C	-2.873529	-0.054821	-0.489721
C	-2.260022	-1.335789	-1.044046
C	-2.060506	0.094131	0.789520
C	-2.549406	1.154240	-1.373039
C	-4.362643	-0.154061	-0.212807
C	0.248917	-0.620718	1.361482
C	1.183440	0.301826	0.620403
C	2.164171	-0.151909	-0.256423
C	1.041757	1.679113	0.779692
C	2.979108	0.732147	-0.949107
C	1.844864	2.572797	0.092403
C	2.815997	2.095576	-0.775277
H	-2.782218	-2.220406	-0.655804
H	-2.234240	-1.386932	-2.132537
H	-1.482554	1.229061	-1.589492
H	-3.079997	1.078097	-2.323771
H	-2.859771	2.079588	-0.888122
H	-4.922184	-0.265059	-1.143062
H	-4.599135	-1.005877	0.425987
H	-4.719817	0.744949	0.287858
H	0.687908	-1.605056	1.518700
H	0.014816	-0.207764	2.342380
H	0.280375	2.048309	1.456163
H	3.735460	0.350018	-1.620807
H	1.714629	3.636861	0.236263
H	3.453613	2.782020	-1.316298

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	1.731190
O2	N4	1.393607
O2	C6	1.417920
O3	C7	1.208951
N4	C7	1.360975
N4	C10	1.438434
C5	C7	1.523040
C5	C8	1.532036
C5	C9	1.517890
C5	C6	1.524646
C6	H17	1.098166
C6	H18	1.089997
C8	H21	1.089835
C8	H19	1.091157
C8	H20	1.091428
C9	H23	1.090677
C9	H22	1.091229
C9	H24	1.089246
C10	C11	1.507852
C10	H25	1.089198
C10	H26	1.089723
C11	C12	1.391594
C11	C13	1.393688
C12	C14	1.387620
C13	H27	1.083338
C13	C15	1.384203
C14	C16	1.384110
C14	H28	1.081329
C15	H29	1.081614
C15	C16	1.386978
C16	H30	1.081879

Total SCF energy

	Value	Units
Total Energy	-1131.14192615	Eh
Nuclear Repulsion	1254.77564293	Eh
Electronic Energy	-2385.91756908	Eh
One Electron Energy	-4039.83123496	Eh
Two Electron Energy	1653.91366588	Eh
Potential Energy	-2258.74723526	Eh
Kinetic Energy	1127.60530911	Eh
Virial Ratio	2.00313640
Dispersion correction	-0.015033286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.11357	18.02927	-0.08430
y	9.32450	-9.17389	0.15061
z	-3.71430	2.86890	-0.84541
μ [Debye]			2.19318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.14192615	Eh
Final Single Point Energy	-1131.15695944
Nuclear Repulsion	1254.77564293	Eh
Dispersion correction	-0.015033286	Eh

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