acetochlor_CONF204_water

Title:	acetochlor_CONF204_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369123
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_CONF204_water
Cl	1.228011	-3.240246	-1.988813
O	-2.472802	0.308432	0.460984
O	-1.077999	-2.381964	-0.468791
N	-0.281864	-0.456943	0.407055
C	0.759649	0.518217	0.481458
C	0.828877	1.560086	-0.444964
C	1.690050	0.392048	1.522841
C	-0.159994	1.742327	-1.564248
C	-1.451482	-0.276294	1.225007
C	1.865497	2.484837	-0.310622
C	2.701278	1.337585	1.626125
C	2.790124	2.378529	0.711805
C	1.604881	-0.748539	2.491594
C	-0.188375	-1.557519	-0.383675
C	-1.064181	2.951651	-1.342327
C	1.116051	-1.677016	-1.154431
C	-3.645781	0.537327	1.221550
C	-4.634135	1.310839	0.382931
H	0.391123	1.876181	-2.498466
H	-0.772951	0.851925	-1.698548
H	-1.181173	0.370989	2.066224
H	-1.770359	-1.240082	1.635767
H	1.943454	3.296773	-1.024040
H	3.429259	1.252975	2.423356
H	3.587968	3.104880	0.797187
H	2.437248	-0.721566	3.192456
H	0.683858	-0.720628	3.075993
H	1.631122	-1.713998	1.982953
H	-1.630338	2.859116	-0.415995
H	-1.777376	3.051892	-2.161098
H	-0.488120	3.875455	-1.290134
H	1.975825	-1.587139	-0.492366
H	1.188133	-0.890131	-1.905420
H	-4.080492	-0.417770	1.543802
H	-3.403798	1.100113	2.132528
H	-5.548960	1.473183	0.952366
H	-4.238461	2.287684	0.102321
H	-4.898856	0.771001	-0.526726

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	1.775505
O2	C17	1.416592
O2	C9	1.403114
O3	C14	1.215889
N4	C14	1.358404
N4	C9	1.438640
N4	C5	1.428713
C5	C6	1.395902
C5	C7	1.402157
C6	C8	1.504618
C6	C10	1.395634
C7	C13	1.498891
C7	C11	1.388269
C8	H19	1.092891
C8	H20	1.089297
C8	C15	1.526194
C9	H21	1.095303
C9	H22	1.095123
C10	C12	1.382604
C10	H23	1.083643
C11	C12	1.388322
C11	H24	1.082909
C12	H25	1.082327
C13	H28	1.091566
C13	H27	1.091139
C13	H26	1.088471
C14	C16	1.519826
C15	H29	1.089581
C15	H30	1.090450
C15	H31	1.089947
C16	H33	1.090123
C16	H32	1.088861
C17	H34	1.097739
C17	H35	1.097800
C17	C18	1.509452
C18	H38	1.090403
C18	H37	1.090654
C18	H36	1.089732

Solvation input


CPCM Dielectric	-0.03686133Eh
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	-1211.04210987	Eh
Nuclear Repulsion	1528.68543083	Eh
Electronic Energy	-2739.72754070	Eh
One Electron Energy	-4693.21025837	Eh
Two Electron Energy	1953.48271767	Eh
Potential Energy	-2417.98697117	Eh
Kinetic Energy	1206.94486130	Eh
Virial Ratio	2.00339473
Dispersion correction	-0.020001545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.23941	14.15843	0.91902
y	22.27859	-19.91968	2.35891
z	10.29394	-8.64742	1.64652
μ [Debye]			7.67610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04210987	Eh
Final Single Point Energy	-1211.06211142
CPCM Dielectric	-0.03686133	Eh
Nuclear Repulsion	1528.68543083	Eh
Dispersion correction	-0.020001545	Eh

Report data

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