propazine_CONF2_octanol

Title:	propazine_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402674
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H16ClN5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
propazine_CONF2_octanol
Cl	3.848941	-0.000151	0.044236
N	-0.430657	-2.297040	-0.057754
N	-0.429700	2.297606	-0.083110
N	-0.502950	0.000542	-0.044080
N	1.553925	1.179377	-0.020567
N	1.553290	-1.179008	-0.008336
C	-1.870157	-2.495053	-0.044460
C	-1.869268	2.495386	-0.068168
C	-2.327386	-3.013508	1.312885
C	-2.273383	-3.434651	-1.170998
C	-2.269596	3.453041	-1.180344
C	-2.329402	2.992476	1.296251
C	0.201986	-1.125757	-0.036090
C	0.202620	1.126421	-0.047998
C	2.111777	0.000114	0.001892
H	-2.323221	-1.520650	-0.221787
H	-2.322583	1.524181	-0.262063
H	0.154727	-3.119068	-0.021422
H	0.155666	3.119832	-0.051557
H	-2.052316	-2.326099	2.113289
H	-3.411597	-3.131223	1.332076
H	-1.883062	-3.986278	1.533600
H	-1.966355	-3.043099	-2.141179
H	-3.356194	-3.561942	-1.188627
H	-1.826099	-4.423015	-1.044609
H	-1.822350	4.439147	-1.037174
H	-1.960761	3.077058	-2.156072
H	-3.352293	3.581011	-1.198033
H	-2.056071	2.292663	2.086445
H	-3.413661	3.109955	1.315191
H	-1.885214	3.961547	1.532785

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	C15	1.737680
N2	C13	1.331394
N2	C7	1.453116
N2	H18	1.009814
N3	H19	1.009804
N3	C8	1.453168
N3	C14	1.331441
N4	C14	1.328702
N4	C13	1.328739
N5	C15	1.304747
N5	C14	1.352620
N6	C15	1.304738
N6	C13	1.352638
C7	H16	1.089116
C7	C9	1.523233
C7	C10	1.521356
C8	H17	1.089187
C8	C12	1.523306
C8	C11	1.521283
C9	H22	1.091980
C9	H20	1.090340
C9	H21	1.090751
C10	H23	1.090335
C10	H24	1.090410
C10	H25	1.092200
C11	H27	1.090315
C11	H28	1.090377
C11	H26	1.092214
C12	H29	1.090346
C12	H30	1.090769
C12	H31	1.091948

Solvation input


CPCM Dielectric	-0.02006761Eh
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	-1086.70857679	Eh
Nuclear Repulsion	1122.89365135	Eh
Electronic Energy	-2209.60222814	Eh
One Electron Energy	-3714.67297555	Eh
Two Electron Energy	1505.07074741	Eh
Potential Energy	-2169.96635348	Eh
Kinetic Energy	1083.25777669	Eh
Virial Ratio	2.00318558
Dispersion correction	-0.011684748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.54344	33.98403	-2.55941
y	-0.00486	0.00481	-0.00005
z	0.49826	-0.50847	-0.01021
μ [Debye]			6.50556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.70857679	Eh
Final Single Point Energy	-1086.72026154
CPCM Dielectric	-0.02006761	Eh
Nuclear Repulsion	1122.89365135	Eh
Dispersion correction	-0.011684748	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License