paraquat_CONF2_water

Title:	paraquat_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370080
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_water
N	3.560177	0.000938	-0.096620
N	-3.556391	-0.005514	0.008995
C	0.687485	-0.000492	0.000530
C	-0.684538	-0.002607	-0.001389
C	1.499250	1.209244	0.004596
C	-1.497030	1.205831	-0.003680
C	1.500589	-1.209438	0.003058
C	-1.496321	-1.212576	-0.004717
C	2.843566	1.174904	-0.030544
C	-2.842045	1.169987	0.000947
C	2.844907	-1.173642	-0.032016
C	-2.842157	-1.178131	-0.000422
C	4.990101	0.001727	0.106569
C	-5.000091	0.021040	-0.002756
H	1.038147	2.186633	0.032607
H	-1.036551	2.183850	-0.010275
H	1.040164	-2.187161	0.029643
H	-1.035524	-2.190297	-0.011557
H	3.432529	2.082296	-0.025427
H	-3.431966	2.076778	-0.001278
H	3.434802	-2.080450	-0.028067
H	-3.428777	-2.086769	-0.003234
H	5.429540	-0.878510	-0.358773
H	5.428915	0.881344	-0.360574
H	5.261831	0.002916	1.165681
H	-5.394199	0.552511	0.864709
H	-5.384844	0.501727	-0.903837
H	-5.383143	-0.995826	0.025291

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	1.444288
N1	C11	1.376744
N1	C9	1.376987
N2	C14	1.443992
N2	C12	1.373044
N2	C10	1.375557
C3	C7	1.456947
C3	C5	1.456860
C3	C4	1.372026
C4	C8	1.457061
C4	C6	1.456184
C5	H15	1.081060
C5	C9	1.345214
C6	H16	1.081021
C6	C10	1.345500
C7	H17	1.081037
C7	C11	1.345252
C8	H18	1.080888
C8	C12	1.346284
C9	H19	1.081787
C10	H20	1.081796
C11	H21	1.081801
C12	H22	1.081552
C13	H25	1.093415
C13	H24	1.088350
C13	H23	1.088332
C14	H27	1.091349
C14	H26	1.090999
C14	H28	1.086983

Solvation input


CPCM Dielectric	-0.02580196Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-575.19438406	Eh
Nuclear Repulsion	819.93500125	Eh
Electronic Energy	-1395.12938531	Eh
One Electron Energy	-2404.34277286	Eh
Two Electron Energy	1009.21338755	Eh
Potential Energy	-1147.74334094	Eh
Kinetic Energy	572.54895688	Eh
Virial Ratio	2.00462044
Dispersion correction	-0.009100624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03208	-0.11223	-0.14432
y	0.04206	-0.04369	-0.00162
z	0.41182	-0.35052	0.06130
μ [Debye]			0.39857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-575.19438406	Eh
Final Single Point Energy	-575.20348469
CPCM Dielectric	-0.02580196	Eh
Nuclear Repulsion	819.93500125	Eh
Dispersion correction	-0.009100624	Eh

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