acetochlor_CONF25_gas

Title:	acetochlor_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369184
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_CONF25_gas
Cl	1.108372	-1.456917	-2.467454
O	-2.328881	0.438795	1.702262
O	-1.701959	-2.057174	-0.641023
N	-0.661476	-0.183604	0.103038
C	0.551889	0.505643	0.398816
C	1.014502	1.487969	-0.484368
C	1.234697	0.203707	1.582985
C	0.242617	1.859882	-1.726077
C	-1.914157	0.505172	0.379040
C	2.196884	2.149281	-0.164584
C	2.417004	0.879206	1.856091
C	2.896322	1.845245	0.988484
C	0.711424	-0.809015	2.559652
C	-0.682327	-1.435454	-0.442838
C	1.098073	2.269450	-2.918069
C	0.658051	-2.037546	-0.839501
C	-2.938547	-0.766298	2.128362
C	-4.289725	-1.034130	1.492333
H	-0.393240	1.027924	-2.026262
H	-0.438977	2.681539	-1.479452
H	-2.663600	0.128666	-0.320504
H	-1.755251	1.563776	0.174730
H	2.582382	2.910736	-0.828982
H	2.962025	0.649487	2.763204
H	3.817374	2.366295	1.214693
H	-0.210356	-0.457654	3.021340
H	0.491510	-1.774561	2.101222
H	1.435657	-0.987290	3.352925
H	1.829055	1.498110	-3.157906
H	1.634359	3.202748	-2.748541
H	0.469238	2.419560	-3.795017
H	0.540656	-3.116316	-0.897946
H	1.476169	-1.790564	-0.168071
H	-2.277401	-1.625380	1.972469
H	-3.057176	-0.649943	3.207133
H	-4.755886	-1.890650	1.980264
H	-4.956646	-0.179698	1.608537
H	-4.206786	-1.278315	0.434295

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	1.786099
O2	C9	1.388279
O2	C17	1.416158
O3	C14	1.210563
N4	C9	1.455953
N4	C14	1.365849
N4	C5	1.426464
C5	C7	1.399874
C5	C6	1.399639
C6	C10	1.391985
C6	C8	1.508631
C7	C11	1.388789
C7	C13	1.501099
C8	H20	1.095680
C8	H19	1.089302
C8	C15	1.523285
C9	H21	1.092146
C9	H22	1.089787
C10	C12	1.382468
C10	H23	1.081595
C11	C12	1.384095
C11	H24	1.082900
C12	H25	1.082128
C13	H27	1.091238
C13	H28	1.088842
C13	H26	1.089169
C14	C16	1.521995
C15	H29	1.089414
C15	H30	1.089673
C15	H31	1.089497
C16	H32	1.086712
C16	H33	1.086801
C17	H34	1.095189
C17	H35	1.091494
C17	C18	1.517217
C18	H38	1.089013
C18	H36	1.090417
C18	H37	1.090111

Total SCF energy

	Value	Units
Total Energy	-1211.02640889	Eh
Nuclear Repulsion	1567.88346062	Eh
Electronic Energy	-2778.90986952	Eh
One Electron Energy	-4771.21083374	Eh
Two Electron Energy	1992.30096422	Eh
Potential Energy	-2418.01283798	Eh
Kinetic Energy	1206.98642909	Eh
Virial Ratio	2.00334716
Dispersion correction	-0.021969435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.33258	8.91449	0.58191
y	6.84591	-6.42038	0.42553
z	9.65198	-9.03685	0.61512
μ [Debye]			2.40878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02640889	Eh
Final Single Point Energy	-1211.04837833
Nuclear Repulsion	1567.88346062	Eh
Dispersion correction	-0.021969435	Eh

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