acetochlor_CONF18_water

Title:	acetochlor_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369125
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_CONF18_water
Cl	0.848688	-3.114514	-1.135725
O	-2.326695	0.333676	1.388483
O	-1.659181	-1.413715	-1.581386
N	-0.654195	0.173264	-0.315191
C	0.534643	0.823474	0.144430
C	0.984081	1.956771	-0.540470
C	1.196049	0.341209	1.280465
C	0.323011	2.475040	-1.789909
C	-1.922564	0.747358	0.118787
C	2.122022	2.606619	-0.069081
C	2.333747	1.016311	1.712663
C	2.794137	2.141685	1.047343
C	0.727677	-0.868769	2.033478
C	-0.642631	-0.878322	-1.169290
C	1.035775	2.010945	-3.057077
C	0.707371	-1.399748	-1.629273
C	-2.857892	-0.981987	1.459247
C	-3.412038	-1.203570	2.845921
H	-0.725161	2.180267	-1.841719
H	0.332701	3.566362	-1.758437
H	-2.681275	0.531830	-0.637165
H	-1.794837	1.827193	0.179234
H	2.481023	3.485955	-0.590564
H	2.863458	0.651347	2.583854
H	3.678799	2.654877	1.401416
H	1.514078	-1.230346	2.694088
H	-0.138880	-0.641420	2.655088
H	0.447034	-1.692881	1.378798
H	2.084425	2.310593	-3.054418
H	0.567155	2.446095	-3.940273
H	1.000283	0.926743	-3.165905
H	1.568688	-0.870456	-1.236459
H	0.740319	-1.367744	-2.717021
H	-3.648706	-1.106437	0.710088
H	-2.084202	-1.727424	1.247317
H	-3.829938	-2.207750	2.914970
H	-2.635557	-1.114960	3.607218
H	-4.206802	-0.494396	3.079400

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	1.789967
O2	C9	1.395200
O2	C17	1.420615
O3	C14	1.220591
N4	C5	1.430860
N4	C9	1.458314
N4	C14	1.354789
C5	C7	1.400219
C5	C6	1.398372
C6	C10	1.392631
C6	C8	1.505561
C7	C11	1.391731
C7	C13	1.500149
C8	H20	1.091819
C8	H19	1.090064
C8	C15	1.526149
C9	H22	1.089042
C9	H21	1.092501
C10	C12	1.383584
C10	H23	1.083540
C11	C12	1.386029
C11	H24	1.082943
C12	H25	1.082294
C13	H26	1.088839
C13	H27	1.090416
C13	H28	1.089278
C14	C16	1.518544
C15	H29	1.090625
C15	H30	1.090411
C15	H31	1.090228
C16	H33	1.088717
C16	H32	1.084583
C17	C18	1.509649
C17	H34	1.096410
C17	H35	1.095074
C18	H36	1.089856
C18	H37	1.091031
C18	H38	1.090454

Solvation input


CPCM Dielectric	-0.03080537Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1211.04005171	Eh
Nuclear Repulsion	1554.17434148	Eh
Electronic Energy	-2765.21439319	Eh
One Electron Energy	-4743.88373236	Eh
Two Electron Energy	1978.66933918	Eh
Potential Energy	-2417.97408588	Eh
Kinetic Energy	1206.93403417	Eh
Virial Ratio	2.00340202
Dispersion correction	-0.021664000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.37837	6.54189	1.16352
y	12.53689	-10.84973	1.68716
z	5.81888	-5.69454	0.12434
μ [Debye]			5.21889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04005171	Eh
Final Single Point Energy	-1211.06171571
CPCM Dielectric	-0.03080537	Eh
Nuclear Repulsion	1554.17434148	Eh
Dispersion correction	-0.021664000	Eh

Report data

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