mepanipyrim_CONF2_gas

Title:	mepanipyrim_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396057
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
mepanipyrim_CONF2_gas
N	1.129682	-0.619116	0.006261
N	-0.317931	1.208332	-0.000505
N	-1.086063	-1.037926	0.005329
C	2.385524	-0.020783	0.002926
C	-0.131479	-0.107486	0.003600
C	-1.571102	1.641095	-0.003443
C	3.485959	-0.884370	0.001850
C	2.614957	1.355902	0.000595
C	-2.642625	0.759639	-0.002302
C	-2.335551	-0.598559	0.002386
C	4.776360	-0.390362	-0.001673
C	3.916449	1.834795	-0.002975
C	-1.787119	3.121818	-0.005981
C	5.004886	0.978116	-0.004173
C	-3.379720	-1.573494	0.002354
C	-4.275790	-2.375135	0.001329
C	-5.348475	-3.350908	-0.001918
H	1.126253	-1.626463	0.008664
H	3.327241	-1.957131	0.003586
H	1.783416	2.040307	0.001472
H	-3.666935	1.101912	-0.005273
H	5.607994	-1.082723	-0.002511
H	4.074267	2.905623	-0.004786
H	-2.326819	3.435676	0.888479
H	-0.836517	3.647851	-0.038665
H	-2.384635	3.426583	-0.865827
H	6.013650	1.367687	-0.007025
H	-5.418933	-3.846616	-0.970561
H	-5.178110	-4.119703	0.751949
H	-6.310339	-2.882082	0.205301

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C4	1.391098
N1	H18	1.007356
N1	C5	1.360992
N2	C5	1.328969
N2	C6	1.325794
N3	C10	1.324489
N3	C5	1.333024
C4	C8	1.395674
C4	C7	1.398836
C6	C9	1.387490
C6	C13	1.496399
C7	H19	1.084440
C7	C11	1.381735
C8	C12	1.386807
C8	H20	1.076973
C9	C10	1.392486
C9	H21	1.079986
C10	C15	1.428561
C11	H22	1.082118
C11	C14	1.387430
C12	C14	1.385134
C12	H23	1.082397
C13	H25	1.086933
C13	H26	1.090524
C13	H24	1.090799
C14	H27	1.081378
C15	C16	1.202319
C16	C17	1.450102
C17	H28	1.090394
C17	H29	1.090131
C17	H30	1.089917

Total SCF energy

	Value	Units
Total Energy	-705.57977326	Eh
Nuclear Repulsion	1045.46771616	Eh
Electronic Energy	-1751.04748942	Eh
One Electron Energy	-3028.14018001	Eh
Two Electron Energy	1277.09269059	Eh
Potential Energy	-1408.08300396	Eh
Kinetic Energy	702.50323070	Eh
Virial Ratio	2.00437940
Dispersion correction	-0.009676146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.95876	2.95952	-0.99924
y	2.21385	-2.33578	-0.12193
z	-0.03464	0.03095	-0.00368
μ [Debye]			2.55873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.57977326	Eh
Final Single Point Energy	-705.58944941
Nuclear Repulsion	1045.46771616	Eh
Dispersion correction	-0.009676146	Eh

Report data

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