propazine_CONF7_gas

Title:	propazine_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402675
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_CONF7_gas
Cl	3.882162	-0.070688	0.030317
N	-0.494088	-2.137266	-0.336921
N	-0.270077	2.426377	0.180125
N	-0.463855	0.141686	-0.062000
N	1.645320	1.210995	0.102482
N	1.537589	-1.127501	-0.157848
C	-1.938894	-2.244063	-0.283342
C	-1.690918	2.741347	0.148222
C	-2.446058	-2.303175	1.154047
C	-2.375068	-3.460458	-1.087648
C	-2.453894	2.142521	1.325539
C	-2.338858	2.394419	-1.188569
C	0.199717	-1.003453	-0.177197
C	0.300241	1.220896	0.067902
C	2.159453	0.014360	-0.014611
H	-2.343136	-1.347295	-0.756474
H	-1.723041	3.828419	0.255862
H	0.058081	-2.979213	-0.354364
H	0.385002	3.183322	0.272937
H	-2.069369	-3.190506	1.666231
H	-2.126363	-1.425623	1.715081
H	-3.535978	-2.339296	1.179211
H	-1.981960	-4.384938	-0.657302
H	-2.036810	-3.395131	-2.121731
H	-3.461365	-3.543626	-1.092942
H	-1.988031	2.413275	2.273197
H	-3.477436	2.518712	1.335542
H	-2.491683	1.056924	1.258342
H	-2.373347	1.317643	-1.341399
H	-1.790636	2.841426	-2.017928
H	-3.360172	2.775691	-1.217475

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	1.725392
N2	C13	1.338809
N2	H18	1.007010
N2	C7	1.449738
N3	C8	1.455683
N3	H19	1.005340
N3	C14	1.338298
N4	C14	1.328688
N4	C13	1.328511
N5	C14	1.345560
N5	C15	1.307662
N6	C13	1.343750
N6	C15	1.308082
C7	H16	1.091539
C7	C9	1.525384
C7	C10	1.522095
C8	H17	1.092860
C8	C12	1.525515
C8	C11	1.525385
C9	H21	1.089524
C9	H22	1.090809
C9	H20	1.091597
C10	H23	1.092884
C10	H24	1.089960
C10	H25	1.089489
C11	H28	1.088331
C11	H26	1.090134
C11	H27	1.090531
C12	H29	1.088114
C12	H31	1.090544
C12	H30	1.090045

Total SCF energy

	Value	Units
Total Energy	-1086.68006141	Eh
Nuclear Repulsion	1146.74904542	Eh
Electronic Energy	-2233.42910683	Eh
One Electron Energy	-3762.12323512	Eh
Two Electron Energy	1528.69412829	Eh
Potential Energy	-2169.97375646	Eh
Kinetic Energy	1083.29369505	Eh
Virial Ratio	2.00312599
Dispersion correction	-0.013221002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.59122	35.77262	-1.81860
y	-2.17068	2.24337	0.07269
z	0.51094	-0.52334	-0.01240
μ [Debye]			4.62632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.68006141	Eh
Final Single Point Energy	-1086.69328241
Nuclear Repulsion	1146.74904542	Eh
Dispersion correction	-0.013221002	Eh

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