clomazone_CONF14_gas

Title:	clomazone_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369738
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_CONF14_gas
Cl	3.195502	-1.712989	0.783911
O	-1.507892	0.210452	1.427828
O	-1.733814	-1.060044	-1.771162
N	-1.038607	-0.493496	0.326641
C	-3.210992	0.091953	-0.174633
C	-2.922649	0.101496	1.323994
C	-1.929179	-0.563211	-0.687107
C	-4.429971	-0.733354	-0.551073
C	-3.305985	1.505196	-0.753437
C	0.318561	-0.922198	0.372709
C	1.342445	0.177829	0.216199
C	2.695702	-0.100010	0.386229
C	0.991912	1.480250	-0.115862
C	3.668915	0.874273	0.237799
C	1.952345	2.467282	-0.269698
C	3.292576	2.165923	-0.090556
H	-3.355043	0.947134	1.859275
H	-3.262772	-0.830681	1.793611
H	-4.373065	-1.744691	-0.147086
H	-5.343325	-0.270442	-0.173876
H	-4.515846	-0.814899	-1.633801
H	-2.460898	2.128891	-0.457377
H	-3.335696	1.475506	-1.842426
H	-4.216517	1.995419	-0.404601
H	0.432883	-1.652317	-0.431681
H	0.484413	-1.458575	1.310239
H	-0.049929	1.730840	-0.260121
H	4.710578	0.619481	0.376279
H	1.650348	3.473182	-0.528220
H	4.048451	2.930649	-0.207673

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	1.734835
O2	N4	1.388663
O2	C6	1.422740
O3	C7	1.208381
N4	C10	1.424013
N4	C7	1.351171
C5	C6	1.526144
C5	C9	1.530129
C5	C8	1.519457
C5	C7	1.528043
C6	H17	1.090227
C6	H18	1.097806
C8	H19	1.090526
C8	H20	1.091229
C8	H21	1.089185
C9	H24	1.091363
C9	H22	1.091247
C9	H23	1.089799
C10	H25	1.092331
C10	C11	1.510925
C10	H26	1.092781
C11	C12	1.391908
C11	C13	1.389042
C12	C14	1.385064
C13	H27	1.081221
C13	C15	1.385759
C14	C16	1.384849
C14	H28	1.081276
C15	H29	1.081606
C15	C16	1.385326
C16	H30	1.081605

Total SCF energy

	Value	Units
Total Energy	-1131.14170757	Eh
Nuclear Repulsion	1219.98935632	Eh
Electronic Energy	-2351.13106389	Eh
One Electron Energy	-3969.94294983	Eh
Two Electron Energy	1618.81188593	Eh
Potential Energy	-2258.73637641	Eh
Kinetic Energy	1127.59466884	Eh
Virial Ratio	2.00314567
Dispersion correction	-0.014132525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.14661	22.53969	-0.60693
y	9.99105	-9.11345	0.87760
z	-2.98306	3.74360	0.76054
μ [Debye]			3.33060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.14170757	Eh
Final Single Point Energy	-1131.1558401
Nuclear Repulsion	1219.98935632	Eh
Dispersion correction	-0.014132525	Eh

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