Pyridaphenthion_CONF17_water

Title:	Pyridaphenthion_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393377
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17N2O4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Pyridaphenthion_CONF17_water
S	1.228244	-1.848894	1.659533
P	2.105797	-0.509009	0.606365
O	1.589595	1.027707	0.896569
O	2.080682	-0.627206	-0.971949
O	3.654686	-0.268576	0.838373
O	-3.546446	2.328252	0.392906
N	-1.747638	1.027709	-0.117798
N	-0.466223	0.680098	0.020469
C	-2.501312	0.133122	-0.935533
C	0.293160	1.390986	0.764145
C	-2.347728	2.098713	0.512090
C	-0.146987	2.554797	1.452584
C	-1.442282	2.892070	1.316850
C	-2.462988	-1.223929	-0.647277
C	-3.218317	0.609372	-2.023485
C	1.281406	-1.582554	-1.708341
C	4.259884	-0.360829	2.150291
C	-3.149155	-2.113426	-1.459949
C	-3.908628	-0.288029	-2.824794
C	-3.876544	-1.647836	-2.546559
C	0.728392	-0.917601	-2.939965
C	4.979299	-1.675099	2.302322
H	0.540815	3.130232	2.057237
H	-1.854804	3.756764	1.817872
H	-1.893876	-1.585386	0.199591
H	-3.225377	1.663883	-2.262789
H	1.932805	-2.416757	-1.967814
H	0.478458	-1.963932	-1.077932
H	4.948187	0.479780	2.214010
H	3.506985	-0.233115	2.929735
H	-3.117237	-3.171493	-1.237404
H	-4.465753	0.079383	-3.676067
H	-4.414485	-2.342964	-3.177166
H	0.045766	-0.107412	-2.687759
H	1.518964	-0.526228	-3.579657
H	0.172130	-1.657463	-3.515651
H	5.737128	-1.806473	1.530013
H	5.480874	-1.698960	3.269826
H	4.286956	-2.515451	2.261341

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.916913
P2	O4	1.582933
P2	O3	1.646869
P2	O5	1.584517
O3	C10	1.352868
O4	C16	1.446999
O5	C17	1.447724
O6	C11	1.226303
N7	C9	1.427235
N7	N8	1.334907
N7	C11	1.379825
N8	C10	1.278702
C9	C15	1.387281
C9	C14	1.387857
C10	C12	1.422017
C11	C13	1.448063
C12	C13	1.345350
C12	H23	1.081574
C13	H24	1.081154
C14	H25	1.082462
C14	C18	1.386530
C15	H26	1.081346
C15	C19	1.387067
C16	H27	1.089744
C16	C21	1.504953
C16	H28	1.089766
C17	H29	1.088322
C17	H30	1.091192
C17	C22	1.505980
C18	C20	1.388017
C18	H31	1.081689
C19	C20	1.388351
C19	H32	1.081686
C20	H33	1.081780
C21	H36	1.090063
C21	H35	1.089671
C21	H34	1.089033
C22	H37	1.089966
C22	H38	1.090051
C22	H39	1.089592

Solvation input


CPCM Dielectric	-0.03663380Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1693.87557683	Eh
Nuclear Repulsion	2230.23069958	Eh
Electronic Energy	-3924.10627641	Eh
One Electron Energy	-6759.09622207	Eh
Two Electron Energy	2834.98994566	Eh
Potential Energy	-3382.27987165	Eh
Kinetic Energy	1688.40429483	Eh
Virial Ratio	2.00324050
Dispersion correction	-0.020996411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.96046	-5.05763	1.90283
y	-8.60752	8.61041	0.00289
z	-7.18374	6.96229	-0.22145
μ [Debye]			4.86926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87557683	Eh
Final Single Point Energy	-1693.89657324
CPCM Dielectric	-0.0366338	Eh
Nuclear Repulsion	2230.23069958	Eh
Dispersion correction	-0.020996411	Eh

Report data

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