dimethachlor_CONF74_water

Title:	dimethachlor_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368290
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H18ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
dimethachlor_CONF74_water
Cl	-1.290267	3.680723	0.750802
O	2.217164	-1.324013	-1.809809
O	1.297593	2.450561	0.408203
N	0.702074	0.273308	0.320993
C	-0.326407	-0.711235	0.242284
C	2.088454	-0.179853	0.374867
C	-0.985691	-0.952469	-0.966677
C	-0.642133	-1.431602	1.404054
C	2.765875	-0.329238	-0.976069
C	0.428975	1.594352	0.397927
C	-1.952957	-1.956577	-0.999139
C	-1.606849	-2.427954	1.326796
C	-0.732677	-0.169414	-2.221938
C	0.024367	-1.130610	2.712936
C	-2.255655	-2.694934	0.129918
C	-1.050633	1.939053	0.495438
C	2.379113	-2.639501	-1.328862
H	2.116552	-1.125083	0.917093
H	2.670894	0.523783	0.969322
H	3.829292	-0.531481	-0.786303
H	2.705883	0.609605	-1.529851
H	-2.470224	-2.156384	-1.929943
H	-1.859348	-2.990692	2.216965
H	-0.467475	-0.833468	-3.045253
H	-1.639589	0.358018	-2.523667
H	0.059392	0.569426	-2.127568
H	-0.525736	-1.585248	3.535329
H	1.042863	-1.521836	2.752888
H	0.086355	-0.058539	2.903924
H	-3.006703	-3.472862	0.083152
H	-1.582627	1.667948	-0.414981
H	-1.516573	1.409279	1.325991
H	3.419392	-2.846880	-1.053154
H	2.094426	-3.320857	-2.130157
H	1.747352	-2.858976	-0.462047

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	1.776527
O2	C9	1.409178
O2	C17	1.409981
O3	C10	1.219712
N4	C10	1.351170
N4	C6	1.459557
N4	C5	1.425936
C5	C7	1.398011
C5	C8	1.402969
C6	C9	1.518632
C6	H19	1.089824
C6	H18	1.090073
C7	C13	1.500957
C7	C11	1.394593
C8	C14	1.499330
C8	C12	1.389015
C9	H21	1.091650
C9	H20	1.098985
C10	C16	1.522356
C11	C15	1.382594
C11	H22	1.083459
C12	H23	1.082973
C12	C15	1.387352
C13	H24	1.090480
C13	H25	1.091657
C13	H26	1.087273
C14	H28	1.091782
C14	H29	1.090713
C14	H27	1.088871
C15	H30	1.082327
C16	H32	1.089761
C16	H31	1.088751
C17	H33	1.095993
C17	H34	1.089663
C17	H35	1.094833

Solvation input


CPCM Dielectric	-0.03534370Eh
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	-1171.71613642	Eh
Nuclear Repulsion	1416.39050951	Eh
Electronic Energy	-2588.10664593	Eh
One Electron Energy	-4416.54091394	Eh
Two Electron Energy	1828.43426801	Eh
Potential Energy	-2339.53161562	Eh
Kinetic Energy	1167.81547920	Eh
Virial Ratio	2.00334013
Dispersion correction	-0.019914700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.79309	-8.24529	-0.45220
y	-22.01415	19.03827	-2.97589
z	-3.12720	3.60227	0.47507
μ [Debye]			7.74563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.71613642	Eh
Final Single Point Energy	-1171.73605112
CPCM Dielectric	-0.0353437	Eh
Nuclear Repulsion	1416.39050951	Eh
Dispersion correction	-0.019914700	Eh

Report data

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