acetochlor_CONF216_gas

Title:	acetochlor_CONF216_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369185
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
acetochlor_CONF216_gas
Cl	1.265093	-2.991998	-2.231222
O	-2.414731	0.418593	0.774842
O	-1.032451	-2.471350	-0.548977
N	-0.343738	-0.567617	0.476684
C	0.623911	0.472731	0.598561
C	0.568626	1.602941	-0.222491
C	1.605310	0.333949	1.590598
C	-0.459443	1.782056	-1.311676
C	-1.504979	-0.491990	1.315550
C	1.514663	2.605395	-0.013102
C	2.530419	1.353413	1.760664
C	2.481486	2.488080	0.966505
C	1.666012	-0.894642	2.451491
C	-0.216224	-1.597142	-0.424284
C	0.148587	2.089216	-2.678115
C	1.066080	-1.538485	-1.250100
C	-3.559673	0.595254	1.569667
C	-4.452778	1.626998	0.919590
H	-1.096865	0.904327	-1.388032
H	-1.130378	2.595326	-1.023173
H	-1.189076	-0.162643	2.316107
H	-1.941460	-1.491798	1.405056
H	1.486832	3.497639	-0.626042
H	3.295269	1.258698	2.521313
H	3.202843	3.281360	1.112177
H	1.690736	-1.813449	1.864992
H	2.555933	-0.882712	3.077961
H	0.804439	-0.970486	3.116448
H	0.706767	3.025092	-2.686888
H	-0.634757	2.172550	-3.431131
H	0.831626	1.302733	-3.002216
H	1.943096	-1.426837	-0.612872
H	1.045187	-0.675125	-1.915279
H	-4.101919	-0.354094	1.685919
H	-3.281639	0.925108	2.582015
H	-4.764613	1.307010	-0.074078
H	-5.348563	1.779359	1.521120
H	-3.942197	2.585346	0.827204

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	C16	1.764910
O2	C9	1.396129
O2	C17	1.404937
O3	C14	1.202503
N4	C9	1.434537
N4	C14	1.374018
N4	C5	1.426016
C5	C6	1.398055
C5	C7	1.402334
C6	C10	1.394182
C6	C8	1.508420
C7	C13	1.501418
C7	C11	1.387103
C8	H19	1.087449
C8	C15	1.526828
C8	H20	1.093067
C9	H22	1.094597
C9	H21	1.099717
C10	C12	1.381354
C10	H23	1.082852
C11	C12	1.385840
C11	H24	1.082845
C12	H25	1.082067
C13	H26	1.090320
C13	H28	1.090976
C13	H27	1.088378
C14	C16	1.526341
C15	H30	1.089773
C15	H29	1.089727
C15	H31	1.090935
C16	H33	1.090087
C16	H32	1.089808
C17	H34	1.099458
C17	H35	1.100434
C17	C18	1.511533
C18	H36	1.089500
C18	H38	1.089798
C18	H37	1.089717

Total SCF energy

	Value	Units
Total Energy	-1211.02546580	Eh
Nuclear Repulsion	1529.14530301	Eh
Electronic Energy	-2740.17076881	Eh
One Electron Energy	-4693.65895272	Eh
Two Electron Energy	1953.48818391	Eh
Potential Energy	-2418.01606326	Eh
Kinetic Energy	1206.99059746	Eh
Virial Ratio	2.00334292
Dispersion correction	-0.019645231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.95150	11.21726	0.26575
y	20.09707	-18.48250	1.61456
z	9.70225	-8.53507	1.16718
μ [Debye]			5.10879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.0254658	Eh
Final Single Point Energy	-1211.04511103
Nuclear Repulsion	1529.14530301	Eh
Dispersion correction	-0.019645231	Eh

Report data

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