acetochlor_CONF73_gas

Title:	acetochlor_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369164
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_CONF73_gas
Cl	0.714324	-2.945734	-2.070958
O	-2.223659	0.455228	1.816010
O	-1.579491	-1.631577	-0.924104
N	-0.580422	0.125386	0.104595
C	0.619274	0.833650	0.409454
C	1.037882	1.865641	-0.437529
C	1.336851	0.507110	1.567573
C	0.294060	2.251270	-1.691614
C	-1.844239	0.725526	0.508597
C	2.196215	2.564275	-0.108130
C	2.495530	1.218972	1.850518
C	2.923650	2.242885	1.021714
C	0.871646	-0.562273	2.511913
C	-0.576083	-1.031336	-0.630198
C	1.076459	1.957393	-2.970406
C	0.812307	-1.509069	-1.049400
C	-2.739078	-0.838007	2.078995
C	-4.076911	-1.120627	1.421582
H	-0.671400	1.749369	-1.744888
H	0.075450	3.321631	-1.649225
H	-2.602487	0.428759	-0.219768
H	-1.719096	1.807518	0.456394
H	2.527895	3.373619	-0.747741
H	3.064058	0.972809	2.738693
H	3.822991	2.794089	1.263010
H	1.645875	-0.794595	3.241333
H	-0.013918	-0.235901	3.055475
H	0.608592	-1.492183	2.007140
H	1.270574	0.891441	-3.089560
H	2.039008	2.468631	-2.981750
H	0.517159	2.285828	-3.846188
H	1.415324	-1.748901	-0.173233
H	1.346299	-0.732706	-1.595038
H	-2.018183	-1.615494	1.803562
H	-2.846554	-0.877842	3.164340
H	-4.806992	-0.347608	1.662592
H	-3.995481	-1.208162	0.339299
H	-4.464370	-2.072106	1.787381

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	1.765556
O2	C9	1.387930
O2	C17	1.416783
O3	C14	1.205611
N4	C9	1.456235
N4	C14	1.370381
N4	C5	1.426130
C5	C7	1.400994
C5	C6	1.399149
C6	C10	1.392239
C6	C8	1.508214
C7	C13	1.500591
C7	C11	1.389008
C8	H20	1.093279
C8	H19	1.089429
C8	C15	1.527685
C9	H21	1.092486
C9	H22	1.090455
C10	C12	1.381666
C10	H23	1.083583
C11	H24	1.082901
C11	C12	1.385136
C12	H25	1.082065
C13	H28	1.090287
C13	H26	1.088787
C13	H27	1.089129
C14	C16	1.526953
C15	H30	1.089951
C15	H29	1.090015
C15	H31	1.089807
C16	H32	1.090329
C16	H33	1.088856
C17	H34	1.095463
C17	H35	1.091381
C17	C18	1.517189
C18	H36	1.090258
C18	H37	1.088866
C18	H38	1.090525

Total SCF energy

	Value	Units
Total Energy	-1211.02580877	Eh
Nuclear Repulsion	1545.45035958	Eh
Electronic Energy	-2756.47616835	Eh
One Electron Energy	-4726.19669017	Eh
Two Electron Energy	1969.72052182	Eh
Potential Energy	-2418.01063671	Eh
Kinetic Energy	1206.98482794	Eh
Virial Ratio	2.00334800
Dispersion correction	-0.021311108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.82949	6.57596	0.74648
y	12.55105	-11.36310	1.18794
z	7.81859	-7.26612	0.55248
μ [Debye]			3.83270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02580877	Eh
Final Single Point Energy	-1211.04711988
Nuclear Repulsion	1545.45035958	Eh
Dispersion correction	-0.021311108	Eh

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