propazine_CONF3_octanol

Title:	propazine_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402673
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_CONF3_octanol
Cl	3.842616	-0.001009	0.025265
N	-0.436295	-2.293293	-0.075217
N	-0.430592	2.300885	-0.130696
N	-0.509895	0.005166	-0.054220
N	1.550273	1.180751	-0.052642
N	1.546425	-1.176374	-0.027496
C	-1.875113	-2.496847	-0.064912
C	-1.870018	2.501383	-0.122370
C	-2.359224	-2.874072	1.329012
C	-2.244265	-3.554120	-1.094319
C	-2.226768	3.615289	-1.094324
C	-2.372859	2.796867	1.284635
C	0.195408	-1.121628	-0.050751
C	0.199234	1.129159	-0.076431
C	2.107557	0.001431	-0.024315
H	-2.332881	-1.551426	-0.353517
H	-2.324387	1.574153	-0.470498
H	0.151738	-3.113200	-0.033353
H	0.157046	3.121379	-0.098649
H	-2.112861	-2.100139	2.056897
H	-3.442165	-3.006228	1.337674
H	-1.906355	-3.810074	1.662867
H	-1.774952	-4.513879	-0.865657
H	-1.936292	-3.256129	-2.097120
H	-3.323311	-3.710389	-1.108094
H	-3.305485	3.772936	-1.110609
H	-1.759524	4.560200	-0.807146
H	-1.908646	3.373817	-2.109135
H	-2.130123	1.984123	1.970302
H	-3.456777	2.921440	1.287879
H	-1.930063	3.715066	1.676360

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	1.735769
N2	C13	1.331332
N2	C7	1.453182
N2	H18	1.009843
N3	H19	1.009731
N3	C8	1.453346
N3	C14	1.331378
N4	C14	1.329179
N4	C13	1.329334
N5	C15	1.304670
N5	C14	1.352233
N6	C15	1.304647
N6	C13	1.352326
C7	H16	1.089342
C7	C9	1.523052
C7	C10	1.521111
C8	H17	1.089679
C8	C12	1.523096
C8	C11	1.520773
C9	H22	1.092085
C9	H20	1.090634
C9	H21	1.091009
C10	H24	1.090530
C10	H25	1.090390
C10	H23	1.092556
C11	H28	1.090574
C11	H26	1.090297
C11	H27	1.092541
C12	H29	1.090694
C12	H30	1.091058
C12	H31	1.092065

Solvation input


CPCM Dielectric	-0.02007817Eh
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	-1086.70889529	Eh
Nuclear Repulsion	1124.03438064	Eh
Electronic Energy	-2210.74327594	Eh
One Electron Energy	-3716.96281363	Eh
Two Electron Energy	1506.21953770	Eh
Potential Energy	-2169.96399206	Eh
Kinetic Energy	1083.25509676	Eh
Virial Ratio	2.00318835
Dispersion correction	-0.011755498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.49703	33.95774	-2.53929
y	-0.04259	0.04351	0.00092
z	0.95705	-0.99443	-0.03738
μ [Debye]			6.45505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.70889529	Eh
Final Single Point Energy	-1086.72065079
CPCM Dielectric	-0.02007817	Eh
Nuclear Repulsion	1124.03438064	Eh
Dispersion correction	-0.011755498	Eh

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