acetochlor_CONF55_gas

Title:	acetochlor_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369169
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_CONF55_gas
Cl	0.544322	-3.300225	-1.726048
O	-2.386203	0.892570	1.095032
O	-1.379633	-2.162712	0.102187
N	-0.320886	-0.245978	0.672149
C	0.822046	0.598178	0.550599
C	0.880246	1.585825	-0.434186
C	1.871973	0.415269	1.462536
C	-0.227096	1.829298	-1.423129
C	-1.356587	0.129871	1.622614
C	2.017672	2.389567	-0.491832
C	2.983450	1.240820	1.375596
C	3.057585	2.224926	0.401741
C	1.807477	-0.661651	2.506341
C	-0.434634	-1.422757	-0.015945
C	-1.012737	3.100687	-1.112819
C	0.729061	-1.720741	-0.957679
C	-3.554768	0.229418	0.642202
C	-3.658721	0.180273	-0.868692
H	0.208561	1.907022	-2.422820
H	-0.915691	0.986208	-1.450439
H	-0.870169	0.744720	2.381651
H	-1.733121	-0.780673	2.097529
H	2.081959	3.155430	-1.255721
H	3.801053	1.108131	2.073086
H	3.932054	2.859139	0.339192
H	0.986551	-0.507295	3.208192
H	1.665262	-1.652124	2.070895
H	2.727229	-0.692176	3.087856
H	-1.502519	3.023018	-0.144646
H	-1.782727	3.268886	-1.866456
H	-0.365131	3.977807	-1.098623
H	1.682184	-1.700987	-0.429557
H	0.784428	-0.962239	-1.739270
H	-3.609245	-0.783261	1.053166
H	-4.402908	0.789345	1.045314
H	-3.571044	1.176872	-1.301985
H	-2.900473	-0.464535	-1.308698
H	-4.631038	-0.221603	-1.155906

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	1.766151
O2	C17	1.417875
O2	C9	1.385699
O3	C14	1.206031
N4	C9	1.455102
N4	C14	1.367926
N4	C5	1.426067
C5	C6	1.395935
C5	C7	1.402652
C6	C8	1.504491
C6	C10	1.393938
C7	C13	1.501148
C7	C11	1.387254
C8	H19	1.093261
C8	C15	1.526419
C8	H20	1.088903
C9	H22	1.093806
C9	H21	1.091228
C10	H23	1.083608
C10	C12	1.380941
C11	C12	1.386490
C11	H24	1.082854
C12	H25	1.082051
C13	H28	1.088593
C13	H26	1.091027
C13	H27	1.091272
C14	C16	1.526382
C15	H31	1.090383
C15	H30	1.090479
C15	H29	1.087786
C16	H33	1.090539
C16	H32	1.089838
C17	H35	1.093325
C17	H34	1.094248
C17	C18	1.515263
C18	H37	1.088266
C18	H38	1.090595
C18	H36	1.090248

Total SCF energy

	Value	Units
Total Energy	-1211.02555904	Eh
Nuclear Repulsion	1554.81076556	Eh
Electronic Energy	-2765.83632460	Eh
One Electron Energy	-4745.02622450	Eh
Two Electron Energy	1979.18989991	Eh
Potential Energy	-2418.01899137	Eh
Kinetic Energy	1206.99343233	Eh
Virial Ratio	2.00334064
Dispersion correction	-0.022101528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.24351	8.96672	0.72321
y	18.95031	-17.73673	1.21357
z	4.69594	-4.21441	0.48154
μ [Debye]			3.79372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02555904	Eh
Final Single Point Energy	-1211.04766056
Nuclear Repulsion	1554.81076556	Eh
Dispersion correction	-0.022101528	Eh

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