cyprodinil_CONF2_gas

Title:	cyprodinil_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396251
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
cyprodinil_CONF2_gas
N	-0.792389	-0.368463	0.000948
N	-1.417773	1.918399	-0.001701
N	0.769160	1.361056	0.000307
C	-2.386552	-2.158659	0.000288
C	-1.484943	-3.109786	-0.742827
C	-1.483789	-3.109950	0.741683
C	-2.074058	-0.717861	0.000073
C	-3.081896	0.235931	-0.001769
C	-2.693360	1.570781	-0.002656
C	-0.522722	0.927946	0.000340
C	-3.694557	2.681475	0.002438
C	1.984867	0.687248	0.000242
C	2.130778	-0.700865	0.000858
C	3.137227	1.480914	-0.000124
C	3.400682	-1.258672	0.000913
C	4.395104	0.909283	0.000027
C	4.539815	-0.470626	0.000451
H	-3.444713	-2.390674	0.001004
H	-0.635990	-2.675603	-1.253977
H	-1.956595	-3.932573	-1.263470
H	-1.954637	-3.932886	1.262824
H	-0.633999	-2.675974	1.251618
H	-4.124969	-0.046688	-0.002960
H	-3.518514	3.353836	-0.836827
H	-4.715705	2.309822	-0.056666
H	-3.595663	3.273505	0.912726
H	0.827373	2.366526	-0.000409
H	1.259779	-1.334183	0.001188
H	3.044098	2.561341	-0.000436
H	3.492470	-2.337240	0.001250
H	5.267301	1.549784	-0.000354
H	5.522754	-0.921343	0.000454

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	C7	1.328441
N1	C10	1.324159
N2	C9	1.322105
N2	C10	1.334960
N3	C12	1.389950
N3	C10	1.362550
N3	H27	1.007154
C4	C7	1.474297
C4	C5	1.506573
C4	H18	1.083299
C4	C6	1.506520
C5	H19	1.081901
C5	H20	1.081898
C5	C6	1.484510
C6	H21	1.081901
C6	H22	1.081902
C7	C8	1.387609
C8	H23	1.080683
C8	C9	1.390247
C9	C11	1.495347
C11	H26	1.090369
C11	H24	1.089691
C11	H25	1.088284
C12	C14	1.399228
C12	C13	1.395761
C13	C15	1.387013
C13	H28	1.076908
C14	C16	1.381672
C14	H29	1.084433
C15	H30	1.082467
C15	C17	1.385150
C16	H31	1.082113
C16	C17	1.387476
C17	H32	1.081349

Total SCF energy

	Value	Units
Total Energy	-706.82932905	Eh
Nuclear Repulsion	1121.86667152	Eh
Electronic Energy	-1828.69600057	Eh
One Electron Energy	-3182.27144576	Eh
Two Electron Energy	1353.57544518	Eh
Potential Energy	-1410.52054817	Eh
Kinetic Energy	703.69121912	Eh
Virial Ratio	2.00445950
Dispersion correction	-0.011774581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.89493	4.16996	-0.72497
y	-4.48479	4.41412	-0.07066
z	0.01440	-0.01085	0.00355
μ [Debye]			1.85148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-706.82932905	Eh
Final Single Point Energy	-706.84110363
Nuclear Repulsion	1121.86667152	Eh
Dispersion correction	-0.011774581	Eh

Report data

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