propazine_CONF2_gas

Title:	propazine_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402677
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_gas
Cl	3.836788	0.000164	0.057272
N	-0.432144	-2.298187	-0.065734
N	-0.430785	2.299505	-0.098236
N	-0.513493	0.001144	-0.040871
N	1.544946	1.178732	-0.019997
N	1.544043	-1.177534	-0.004803
C	-1.866842	-2.496519	-0.049263
C	-1.865574	2.497209	-0.077964
C	-2.330601	-2.992836	1.316039
C	-2.274041	-3.447542	-1.166950
C	-2.270473	3.470993	-1.176572
C	-2.331225	2.965593	1.296577
C	0.200696	-1.118846	-0.034611
C	0.201592	1.120505	-0.049310
C	2.112236	0.000501	0.005060
H	-2.311609	-1.519942	-0.237107
H	-2.310796	1.524890	-0.286153
H	0.169736	-3.105307	-0.029486
H	0.170905	3.106994	-0.068067
H	-2.050660	-2.291531	2.101570
H	-3.414632	-3.110631	1.338699
H	-1.888944	-3.962588	1.555140
H	-1.970527	-3.062438	-2.139898
H	-3.355274	-3.585820	-1.179213
H	-1.821865	-4.433549	-1.036451
H	-1.817846	4.453898	-1.025554
H	-1.966435	3.105569	-2.156918
H	-3.351522	3.610483	-1.186938
H	-2.051177	2.248700	2.067932
H	-3.415447	3.081569	1.320880
H	-1.890387	3.930635	1.555228

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	1.725342
N2	C13	1.338768
N2	C7	1.448435
N2	H18	1.007480
N3	H19	1.007462
N3	C8	1.448488
N3	C14	1.338781
N4	C14	1.328302
N4	C13	1.328338
N5	C15	1.307927
N5	C14	1.344935
N6	C15	1.307940
N6	C13	1.344959
C7	H16	1.089406
C7	C9	1.524943
C7	C10	1.522984
C8	H17	1.089481
C8	C12	1.524984
C8	C11	1.522872
C9	H22	1.092085
C9	H20	1.089612
C9	H21	1.090648
C10	H23	1.089520
C10	H24	1.090108
C10	H25	1.092567
C11	H27	1.089519
C11	H28	1.090060
C11	H26	1.092602
C12	H29	1.089656
C12	H30	1.090678
C12	H31	1.092037

Total SCF energy

	Value	Units
Total Energy	-1086.68264108	Eh
Nuclear Repulsion	1123.96124851	Eh
Electronic Energy	-2210.64388959	Eh
One Electron Energy	-3716.51934703	Eh
Two Electron Energy	1505.87545745	Eh
Potential Energy	-2169.97874353	Eh
Kinetic Energy	1083.29610245	Eh
Virial Ratio	2.00312614
Dispersion correction	-0.011718943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.43499	34.55109	-1.88390
y	-0.01089	0.01098	0.00009
z	0.46875	-0.48870	-0.01995
μ [Debye]			4.78876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.68264108	Eh
Final Single Point Energy	-1086.69436002
Nuclear Repulsion	1123.96124851	Eh
Dispersion correction	-0.011718943	Eh

Report data

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