clomazone_CONF23_gas

Title:	clomazone_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369734
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_CONF23_gas
Cl	1.273734	-1.395124	-1.032036
O	-1.466317	1.294272	0.382255
O	-1.593736	-2.150460	0.501771
N	-1.071340	0.046724	0.850257
C	-2.860931	-0.326993	-0.554602
C	-2.816718	1.095957	-0.009717
C	-1.782328	-0.973262	0.310561
C	-4.205066	-1.008274	-0.372093
C	-2.396856	-0.393048	-2.012068
C	0.211457	0.018302	1.485070
C	1.284787	0.703431	0.676545
C	1.825684	0.146186	-0.478134
C	1.758544	1.947306	1.076024
C	2.811384	0.796866	-1.203209
C	2.741846	2.613202	0.363019
C	3.269149	2.033913	-0.779690
H	-3.060393	1.865805	-0.742120
H	-3.481962	1.203214	0.857657
H	-4.968754	-0.531269	-0.988588
H	-4.144144	-2.055851	-0.663694
H	-4.538846	-0.972705	0.665617
H	-3.134040	0.079992	-2.663210
H	-1.442021	0.111890	-2.160804
H	-2.279883	-1.427995	-2.331897
H	0.440297	-1.035411	1.650269
H	0.146553	0.496372	2.466220
H	1.340596	2.401599	1.965860
H	3.216358	0.335164	-2.093057
H	3.091856	3.580412	0.696924
H	4.038236	2.541011	-1.346717

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	1.728321
O2	N4	1.389751
O2	C6	1.420054
O3	C7	1.207445
N4	C10	1.431560
N4	C7	1.355414
C5	C9	1.530992
C5	C6	1.524349
C5	C8	1.517943
C5	C7	1.526288
C6	H18	1.098358
C6	H17	1.090164
C8	H21	1.090649
C8	H20	1.089110
C8	H19	1.091247
C9	H23	1.090319
C9	H22	1.091418
C9	H24	1.089536
C10	C11	1.508361
C10	H25	1.090857
C10	H26	1.093352
C11	C12	1.391537
C11	C13	1.389696
C12	C14	1.385901
C13	H27	1.082992
C13	C15	1.385163
C14	C16	1.385353
C14	H28	1.081204
C15	H29	1.081432
C15	C16	1.385427
C16	H30	1.081741

Total SCF energy

	Value	Units
Total Energy	-1131.14057701	Eh
Nuclear Repulsion	1265.55994149	Eh
Electronic Energy	-2396.70051850	Eh
One Electron Energy	-4061.53941614	Eh
Two Electron Energy	1664.83889764	Eh
Potential Energy	-2258.75389854	Eh
Kinetic Energy	1127.61332153	Eh
Virial Ratio	2.00312807
Dispersion correction	-0.015080434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.86629	13.78498	-0.08131
y	6.85784	-5.40453	1.45330
z	-1.35382	1.23236	-0.12146
μ [Debye]			3.71263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.14057701	Eh
Final Single Point Energy	-1131.15565744
Nuclear Repulsion	1265.55994149	Eh
Dispersion correction	-0.015080434	Eh

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