metazachlor_CONF9_water

Title:	metazachlor_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367455
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
metazachlor_CONF9_water
Cl	1.616760	-1.824949	-2.216313
O	-0.025033	-2.813463	0.448337
N	0.115328	-0.571886	0.711274
N	-2.288822	-0.301744	0.822350
N	-2.767171	0.937175	0.696587
C	0.761923	0.664070	0.406530
C	-1.067775	-0.535375	1.548457
C	0.452770	1.345497	-0.771685
C	1.692681	1.161373	1.330096
C	0.576669	-1.766911	0.269190
C	1.113619	2.550265	-1.017496
C	2.322173	2.365579	1.049232
C	-0.553981	0.862777	-1.773356
C	2.027614	0.396257	2.574913
C	2.034677	3.056597	-0.120287
C	-2.999151	-1.200948	0.109750
C	1.910895	-1.776931	-0.451159
C	-4.010843	-0.506644	-0.504521
C	-3.812138	0.824293	-0.099700
H	-0.965265	0.269450	2.272046
H	-1.155491	-1.470611	2.094995
H	0.894949	3.092913	-1.929334
H	3.049533	2.760851	1.747183
H	-1.438266	1.501132	-1.756348
H	-0.142969	0.913957	-2.781097
H	-0.884830	-0.158516	-1.605525
H	1.166313	0.292019	3.235783
H	2.380643	-0.611078	2.349010
H	2.810809	0.902275	3.135532
H	2.536680	3.991866	-0.331639
H	-2.746648	-2.248522	0.099928
H	2.544950	-0.920919	-0.243040
H	2.440238	-2.687537	-0.180551
H	-4.783863	-0.900727	-1.142649
H	-4.397298	1.694583	-0.354250

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	C17	1.790137
O2	C10	1.220414
N3	C7	1.449807
N3	C6	1.427775
N3	C10	1.355123
N4	N5	1.333999
N4	C7	1.439712
N4	C16	1.349420
N5	C19	1.318625
C6	C8	1.395747
C6	C9	1.402353
C7	H21	1.086768
C7	H20	1.087121
C8	C11	1.395926
C8	C13	1.499970
C9	C12	1.387536
C9	C14	1.499050
C10	C17	1.516299
C11	C15	1.381920
C11	H22	1.083389
C12	H23	1.082787
C12	C15	1.388501
C13	H25	1.089538
C13	H24	1.090755
C13	H26	1.086585
C14	H28	1.091048
C14	H27	1.090621
C14	H29	1.087999
C15	H30	1.082315
C16	H31	1.077620
C16	C18	1.372191
C17	H33	1.087491
C17	H32	1.085401
C18	H34	1.077065
C18	C19	1.405260
C19	H35	1.079172

Solvation input


CPCM Dielectric	-0.03256563Eh
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	-1242.89335001	Eh
Nuclear Repulsion	1626.16650770	Eh
Electronic Energy	-2869.05985770	Eh
One Electron Energy	-4929.40250286	Eh
Two Electron Energy	2060.34264516	Eh
Potential Energy	-2481.68406161	Eh
Kinetic Energy	1238.79071160	Eh
Virial Ratio	2.00331181
Dispersion correction	-0.021170758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69430	1.77616	1.08187
y	9.07304	-8.22526	0.84778
z	7.55984	-6.74364	0.81619
μ [Debye]			4.06317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1242.89335001	Eh
Final Single Point Energy	-1242.91452076
CPCM Dielectric	-0.03256563	Eh
Nuclear Repulsion	1626.1665077	Eh
Dispersion correction	-0.021170758	Eh

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