paraquat_CONF2_gas

Title:	paraquat_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370084
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14N2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
paraquat_CONF2_gas
N	3.558901	0.000970	-0.116991
N	-3.552175	-0.004682	0.022826
C	0.686720	-0.000182	-0.007676
C	-0.681628	-0.002293	0.003714
C	1.497257	1.206569	-0.014634
C	-1.492760	1.203499	0.010539
C	1.498258	-1.206319	-0.017568
C	-1.492337	-1.209736	0.005552
C	2.838126	1.175499	-0.055440
C	-2.834756	1.171571	0.017662
C	2.839100	-1.174086	-0.058089
C	-2.834584	-1.178340	0.012015
C	4.974222	0.001280	0.133154
C	-4.988096	0.021844	-0.006539
H	1.033738	2.182090	0.004056
H	-1.029512	2.179259	0.009676
H	1.035134	-2.182000	-0.000901
H	-1.029194	-2.185328	0.001148
H	3.426176	2.083500	-0.061764
H	-3.424594	2.078409	0.021369
H	3.427810	-2.081655	-0.066129
H	-3.421935	-2.086506	0.011561
H	5.432211	-0.876793	-0.321222
H	5.432181	0.878949	-0.322048
H	5.222736	0.001759	1.199850
H	-5.398704	0.564392	0.848619
H	-5.371412	0.483728	-0.920570
H	-5.372458	-0.995091	0.035291

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	C13	1.437256
N1	C11	1.379253
N1	C9	1.379429
N2	C14	1.436466
N2	C12	1.375691
N2	C10	1.377784
C3	C7	1.453774
C3	C5	1.453708
C3	C4	1.368397
C4	C8	1.454363
C4	C6	1.453243
C5	H15	1.080204
C5	C9	1.341850
C6	C10	1.342395
C6	H16	1.080142
C7	C11	1.341841
C7	H17	1.080146
C8	H18	1.079954
C8	C12	1.342630
C9	H19	1.081808
C10	H20	1.081794
C11	H21	1.081816
C12	H22	1.081548
C13	H25	1.095262
C13	H24	1.089605
C13	H23	1.089598
C14	H27	1.093490
C14	H26	1.092819
C14	H28	1.087953

Total SCF energy

	Value	Units
Total Energy	-575.18428655	Eh
Nuclear Repulsion	821.10571675	Eh
Electronic Energy	-1396.29000331	Eh
One Electron Energy	-2405.63834443	Eh
Two Electron Energy	1009.34834112	Eh
Potential Energy	-1147.76491899	Eh
Kinetic Energy	572.58063244	Eh
Virial Ratio	2.00454723
Dispersion correction	-0.009110629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.04748	-0.06058	-0.10805
y	0.03453	-0.04017	-0.00564
z	0.45391	-0.40798	0.04593
μ [Debye]			0.29878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-575.18428655	Eh
Final Single Point Energy	-575.19339718
Nuclear Repulsion	821.10571675	Eh
Dispersion correction	-0.009110629	Eh

Report data

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