simazine_CONF3_octanol

Title:	simazine_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402660
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_CONF3_octanol
Cl	3.573250	0.014296	-0.178832
N	-0.686538	2.280589	0.390852
N	-0.669931	-2.303100	0.309621
N	-0.751426	-0.011292	0.320230
N	1.299373	-1.178084	0.073817
N	1.290102	1.178986	0.114154
C	-2.119328	2.437187	0.520220
C	-2.101193	-2.472238	0.441487
C	-0.050558	1.117080	0.271421
C	-0.041886	-1.131760	0.232020
C	-2.848746	2.458383	-0.812168
C	-2.842548	-2.428812	-0.883509
C	1.850357	0.003844	0.024167
H	-2.508015	1.638805	1.151998
H	-2.289568	3.372730	1.053598
H	-2.262407	-3.434672	0.927772
H	-2.488384	-1.709120	1.116648
H	-0.120423	3.109619	0.299169
H	-0.098236	-3.124892	0.191954
H	-2.723644	1.518982	-1.351682
H	-3.917103	2.611538	-0.652936
H	-2.488049	3.267381	-1.449080
H	-3.907980	-2.600087	-0.722769
H	-2.731333	-1.460672	-1.373072
H	-2.481044	-3.199255	-1.566206

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	1.734842
N2	C7	1.447117
N2	C9	1.331348
N2	H18	1.008059
N3	C8	1.447241
N3	C10	1.331353
N3	H19	1.007980
N4	C10	1.329164
N4	C9	1.329218
N5	C13	1.304991
N5	C10	1.351351
N6	C13	1.304968
N6	C9	1.351271
C7	H15	1.090282
C7	H14	1.089787
C7	C11	1.519131
C8	H16	1.090295
C8	H17	1.090004
C8	C12	1.518917
C11	H20	1.090505
C11	H21	1.090962
C11	H22	1.090980
C12	H23	1.091017
C12	H24	1.090567
C12	H25	1.091028

Solvation input


CPCM Dielectric	-0.01999043Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1008.06813414	Eh
Nuclear Repulsion	904.77879421	Eh
Electronic Energy	-1912.84692834	Eh
One Electron Energy	-3174.95743435	Eh
Two Electron Energy	1262.11050601	Eh
Potential Energy	-2013.11684689	Eh
Kinetic Energy	1005.04871275	Eh
Virial Ratio	2.00300425
Dispersion correction	-0.008991542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.43505	29.01294	-2.42211
y	-0.02054	0.00907	-0.01147
z	-2.26303	2.46478	0.20175
μ [Debye]			6.17791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1008.06813414	Eh
Final Single Point Energy	-1008.07712568
CPCM Dielectric	-0.01999043	Eh
Nuclear Repulsion	904.77879421	Eh
Dispersion correction	-0.008991542	Eh

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