simazine_CONF7_water

Title:	simazine_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402650
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H12ClN5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

25
simazine_CONF7_water
Cl	3.505351	0.006235	0.185881
N	-0.682061	2.354884	-0.525823
N	-0.826189	-2.188309	0.101398
N	-0.832245	0.083757	-0.184879
N	1.188799	-1.123848	0.135708
N	1.255566	1.213759	-0.177524
C	-2.109096	2.598965	-0.520618
C	-2.262794	-2.316675	-0.038987
C	-0.092722	1.184884	-0.283764
C	-0.156198	-1.043267	0.013024
C	-2.616170	3.104245	0.818320
C	-2.667304	-3.772206	0.067737
C	1.777441	0.035248	0.029419
H	-2.321902	3.332084	-1.298788
H	-2.621785	1.683319	-0.803616
H	-2.768559	-1.732987	0.732483
H	-2.581373	-1.912660	-1.001892
H	-0.079904	3.163800	-0.511292
H	-0.282851	-3.026344	0.238957
H	-3.687735	3.299248	0.765197
H	-2.444922	2.374675	1.610429
H	-2.122614	4.035108	1.100395
H	-2.390325	-4.195068	1.033982
H	-3.747191	-3.863420	-0.037951
H	-2.203966	-4.374271	-0.714681

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	C13	1.735222
N2	H18	1.008538
N2	C7	1.447768
N2	C9	1.332221
N3	C10	1.329594
N3	H19	1.008187
N3	C8	1.449144
N4	C9	1.330095
N4	C10	1.329055
N5	C10	1.352982
N5	C13	1.304339
N6	C9	1.352775
N6	C13	1.305399
C7	H14	1.090091
C7	H15	1.086897
C7	C11	1.518284
C8	H16	1.091630
C8	H17	1.091745
C8	C12	1.514460
C11	H22	1.090720
C11	H20	1.090459
C11	H21	1.090429
C12	H24	1.088874
C12	H23	1.090486
C12	H25	1.090570

Solvation input


CPCM Dielectric	-0.02280313Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1008.06173820	Eh
Nuclear Repulsion	892.56248519	Eh
Electronic Energy	-1900.62422339	Eh
One Electron Energy	-3150.49351164	Eh
Two Electron Energy	1249.86928825	Eh
Potential Energy	-2013.11196551	Eh
Kinetic Energy	1005.05022731	Eh
Virial Ratio	2.00299638
Dispersion correction	-0.008177193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.30450	27.78970	-2.51480
y	-1.20956	1.22209	0.01253
z	0.81034	-0.92914	-0.11880
μ [Debye]			6.39931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1008.0617382	Eh
Final Single Point Energy	-1008.06991539
CPCM Dielectric	-0.02280313	Eh
Nuclear Repulsion	892.56248519	Eh
Dispersion correction	-0.008177193	Eh

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