simazine_CONF5_water

Title:	simazine_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402652
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_CONF5_water
Cl	3.516868	0.017138	-0.320740
N	-0.703998	2.281716	0.454613
N	-0.687499	-2.312286	0.352014
N	-0.782447	-0.014806	0.353825
N	1.259887	-1.179577	0.024231
N	1.250796	1.178973	0.077643
C	-2.136011	2.465935	0.555018
C	-2.118790	-2.506795	0.445359
C	-0.084213	1.114532	0.286744
C	-0.075570	-1.134521	0.236042
C	-2.811503	2.656822	-0.790945
C	-2.798499	-2.616149	-0.907576
C	1.805534	0.003986	-0.043012
H	-2.563868	1.615258	1.079851
H	-2.305924	3.340834	1.182318
H	-2.283365	-3.419139	1.018177
H	-2.547346	-1.691457	1.023158
H	-0.139957	3.105927	0.316249
H	-0.119377	-3.125963	0.174217
H	-2.414419	3.529343	-1.309863
H	-2.674987	1.787029	-1.433244
H	-3.882406	2.809581	-0.654150
H	-2.663543	-1.709094	-1.496353
H	-2.403304	-3.455618	-1.479499
H	-3.869042	-2.776496	-0.777065

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	1.733773
N2	C7	1.447301
N2	C9	1.332153
N2	H18	1.008271
N3	C8	1.447460
N3	C10	1.332305
N3	H19	1.008189
N4	C10	1.329402
N4	C9	1.329449
N5	C13	1.305019
N5	C10	1.352900
N6	C13	1.304947
N6	C9	1.352821
C7	H14	1.087273
C7	C11	1.518006
C7	H15	1.089873
C8	H16	1.089760
C8	H17	1.087331
C8	C12	1.518024
C11	H22	1.090358
C11	H20	1.090066
C11	H21	1.089828
C12	H25	1.090324
C12	H23	1.089780
C12	H24	1.089946

Solvation input


CPCM Dielectric	-0.02283756Eh
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	-1008.06098180	Eh
Nuclear Repulsion	902.01746144	Eh
Electronic Energy	-1910.07844324	Eh
One Electron Energy	-3169.44214007	Eh
Two Electron Energy	1259.36369683	Eh
Potential Energy	-2013.12032877	Eh
Kinetic Energy	1005.05934697	Eh
Virial Ratio	2.00298652
Dispersion correction	-0.008751549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.99092	28.49926	-2.49166
y	-0.00280	-0.00673	-0.00953
z	-1.83779	2.00708	0.16929
μ [Debye]			6.34795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1008.0609818	Eh
Final Single Point Energy	-1008.06973335
CPCM Dielectric	-0.02283756	Eh
Nuclear Repulsion	902.01746144	Eh
Dispersion correction	-0.008751549	Eh

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