propazine_CONF1_gas

Title:	propazine_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402678
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_CONF1_gas
Cl	3.836948	-0.000308	0.000153
N	-0.431839	-2.300282	-0.001631
N	-0.431470	2.300363	0.001160
N	-0.514406	0.000047	-0.000078
N	1.543751	1.178057	-0.000234
N	1.543560	-1.178295	0.001175
C	-1.865521	-2.504198	-0.003590
C	-1.865121	2.504503	0.002739
C	-2.305423	-3.220667	1.268101
C	-2.294328	-3.259073	-1.256456
C	-2.304247	3.222860	-1.268140
C	-2.294473	3.257661	1.256469
C	0.199705	-1.119909	-0.000091
C	0.199886	1.119888	0.000111
C	2.111541	-0.000165	0.000795
H	-2.312827	-1.511208	-0.020626
H	-2.312586	1.511557	0.018120
H	0.172652	-3.106324	0.000635
H	0.173151	3.106309	-0.000633
H	-3.388768	-3.343198	1.286896
H	-1.862116	-4.216511	1.337149
H	-2.013057	-2.658939	2.154659
H	-1.850508	-4.256523	-1.291151
H	-1.994628	-2.724599	-2.157285
H	-3.377403	-3.382655	-1.280374
H	-1.860839	4.218778	-1.335478
H	-2.011461	2.662419	-2.155373
H	-3.387570	3.345506	-1.287322
H	-3.377554	3.381286	1.280080
H	-1.850579	4.255020	1.292765
H	-1.995210	2.721894	2.156677

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	1.725407
N2	C13	1.338705
N2	H18	1.007531
N2	C7	1.448112
N3	C8	1.448113
N3	C14	1.338706
N3	H19	1.007531
N4	C14	1.328253
N4	C13	1.328253
N5	C15	1.307897
N5	C14	1.345123
N6	C15	1.307896
N6	C13	1.345123
C7	H16	1.089221
C7	C9	1.524480
C7	C10	1.524265
C8	H17	1.089221
C8	C11	1.524468
C8	C12	1.524280
C9	H22	1.089496
C9	H20	1.090414
C9	H21	1.092243
C10	H24	1.089484
C10	H25	1.090365
C10	H23	1.092285
C11	H27	1.089495
C11	H28	1.090412
C11	H26	1.092244
C12	H31	1.089486
C12	H29	1.090369
C12	H30	1.092284

Total SCF energy

	Value	Units
Total Energy	-1086.68239680	Eh
Nuclear Repulsion	1122.72167880	Eh
Electronic Energy	-2209.40407560	Eh
One Electron Energy	-3714.04590796	Eh
Two Electron Energy	1504.64183236	Eh
Potential Energy	-2169.97785392	Eh
Kinetic Energy	1083.29545712	Eh
Virial Ratio	2.00312652
Dispersion correction	-0.011653447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.41369	34.52869	-1.88500
y	0.00298	-0.00284	0.00014
z	-0.00192	0.00161	-0.00030
μ [Debye]			4.79129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.6823968	Eh
Final Single Point Energy	-1086.69405025
Nuclear Repulsion	1122.7216788	Eh
Dispersion correction	-0.011653447	Eh

Report data

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