difenzoquat_CONF2_gas

Title:	difenzoquat_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379580
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16N2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
difenzoquat_CONF2_gas
N	0.678679	-1.355463	-0.282134
N	-0.669310	-1.354196	-0.311367
C	1.072364	-0.091568	0.056173
C	-1.074818	-0.089592	0.009580
C	-0.005739	0.761753	0.278885
C	2.490688	0.276992	0.100267
C	-2.492835	0.282383	-0.006038
C	1.421818	-2.589451	-0.318865
C	-1.412702	-2.586730	-0.379460
C	2.897516	1.178868	1.083295
C	3.432486	-0.171307	-0.825783
C	-2.936063	1.188169	0.957462
C	-3.398493	-0.165665	-0.967665
C	4.217555	1.584451	1.164561
C	4.754827	0.239797	-0.746179
C	-4.256829	1.598100	0.984805
C	-4.721612	0.249812	-0.942065
C	5.153976	1.111856	0.253981
C	-5.157874	1.125631	0.039185
H	1.362063	-3.074298	-1.294360
H	2.461517	-2.363376	-0.108783
H	1.079730	-3.288101	0.445744
H	-1.102841	-3.286529	0.397701
H	-2.459606	-2.358815	-0.211471
H	-1.314532	-3.070993	-1.352155
H	2.150333	1.563409	1.764627
H	3.129854	-0.811317	-1.645673
H	-2.215493	1.572493	1.667008
H	-3.065670	-0.808441	-1.773612
H	4.517512	2.280058	1.937290
H	5.469678	-0.109995	-1.479591
H	-4.585076	2.296615	1.743274
H	-5.407525	-0.099731	-1.702749
H	6.185082	1.434142	0.315563
H	-6.189582	1.451226	0.058774

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	C3	1.366335
N1	C8	1.440948
N1	N2	1.348307
N2	C4	1.366260
N2	C9	1.440975
C3	C5	1.392862
C3	C6	1.466091
C4	C5	1.392926
C4	C7	1.466077
C6	C10	1.394716
C6	C11	1.394820
C7	C12	1.394716
C7	C13	1.394880
C8	H22	1.090763
C8	H21	1.084536
C8	H20	1.090980
C9	H23	1.090739
C9	H24	1.084515
C9	H25	1.091001
C10	C14	1.383331
C10	H26	1.081835
C11	H27	1.083244
C11	C15	1.387058
C12	C16	1.383190
C12	H28	1.081842
C13	H29	1.083274
C13	C17	1.387055
C14	H30	1.082106
C14	C18	1.389023
C15	C18	1.385686
C15	H31	1.082247
C16	H32	1.082102
C16	C19	1.388995
C17	C19	1.385725
C17	H33	1.082265
C18	H34	1.082054
C19	H35	1.082043

Total SCF energy

	Value	Units
Total Energy	-766.87863617	Eh
Nuclear Repulsion	1300.70281541	Eh
Electronic Energy	-2067.58145158	Eh
One Electron Energy	-3618.11942720	Eh
Two Electron Energy	1550.53797562	Eh
Potential Energy	-1530.34352971	Eh
Kinetic Energy	763.46489354	Eh
Virial Ratio	2.00447138
Dispersion correction	-0.014086387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01709	-0.01027	0.00683
y	-8.16369	5.66919	-2.49450
z	-1.12594	0.73551	-0.39043
μ [Debye]			6.41772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-766.87863617	Eh
Final Single Point Energy	-766.89272255
Nuclear Repulsion	1300.70281541	Eh
Dispersion correction	-0.014086387	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License