acetochlor_CONF142_gas

Title:	acetochlor_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/266139
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
acetochlor_CONF142_gas
Cl	1.398879	-1.521270	-2.399748
O	-2.146437	-0.055373	1.684630
O	-1.248014	-2.595982	-0.478533
N	-0.565773	-0.494884	0.048852
C	0.501444	0.391103	0.381610
C	0.803499	1.454396	-0.476364
C	1.195942	0.195404	1.582541
C	0.044756	1.679290	-1.760463
C	-1.903825	-0.039170	0.307464
C	1.820198	2.328219	-0.101432
C	2.215952	1.080755	1.906117
C	2.523548	2.143320	1.074223
C	0.881299	-0.947928	2.503301
C	-0.361123	-1.784238	-0.366585
C	0.906113	2.142140	-2.930296
C	1.062606	-2.149725	-0.761397
C	-3.255980	0.707736	2.090089
C	-4.594705	0.087593	1.727105
H	-0.463710	0.760701	-2.050716
H	-0.744315	2.418069	-1.582197
H	-2.595936	-0.681472	-0.241506
H	-2.002738	0.985590	-0.076971
H	2.072395	3.162977	-0.741878
H	2.766990	0.939738	2.827624
H	3.313767	2.831396	1.344791
H	1.384046	-0.815740	3.460194
H	-0.186293	-1.034951	2.689891
H	1.218656	-1.907495	2.102587
H	1.733616	1.454453	-3.099222
H	1.321398	3.138155	-2.779004
H	0.310287	2.180318	-3.841888
H	1.136479	-3.232859	-0.801900
H	1.828628	-1.752209	-0.101452
H	-3.173453	0.799322	3.174173
H	-3.191433	1.725999	1.679002
H	-4.756968	0.046034	0.649398
H	-4.673996	-0.926310	2.118638
H	-5.406141	0.678262	2.153670

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	1.786681
O2	C17	1.406349
O2	C9	1.398467
O3	C14	1.207492
N4	C9	1.436989
N4	C5	1.426413
N4	C14	1.370001
C5	C7	1.401021
C5	C6	1.399267
C6	C8	1.508369
C6	C10	1.392055
C7	C13	1.501335
C7	C11	1.388873
C8	C15	1.524689
C8	H20	1.095539
C8	H19	1.089307
C9	H22	1.098957
C9	H21	1.092217
C10	C12	1.382409
C10	H23	1.081941
C11	C12	1.384091
C11	H24	1.082915
C12	H25	1.082175
C13	H28	1.093229
C13	H26	1.088978
C13	H27	1.087263
C14	C16	1.521993
C15	H31	1.089709
C15	H30	1.089677
C15	H29	1.089133
C16	H33	1.086433
C16	H32	1.086406
C17	C18	1.519381
C17	H35	1.100008
C17	H34	1.091071
C18	H36	1.090646
C18	H38	1.090539
C18	H37	1.089763

Total SCF energy

	Value	Units
Total Energy	-1211.02442236	Eh
Nuclear Repulsion	1556.56316597	Eh
Electronic Energy	-2767.58758833	Eh
One Electron Energy	-4748.65137786	Eh
Two Electron Energy	1981.06378953	Eh
Potential Energy	-2418.01427203	Eh
Kinetic Energy	1206.98984968	Eh
Virial Ratio	2.00334267
Dispersion correction	-0.020595071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.36737	11.49132	0.12395
y	12.41993	-11.23605	1.18387
z	9.43737	-8.81117	0.62620
μ [Debye]			3.41874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02442236	Eh
Nuclear Repulsion	1556.56316597	Eh
Dispersion correction	-0.020595071	Eh

Report data

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