Pyridaphenthion_CONF93_water

Title:	Pyridaphenthion_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393321
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_CONF93_water
S	4.241435	-0.492803	-0.180414
P	2.338886	-0.541282	0.015564
O	1.700730	0.728239	-0.806762
O	1.714862	-0.451948	1.472343
O	1.569725	-1.834040	-0.488001
O	-3.288460	2.521939	-0.320891
N	-1.753221	0.837199	-0.259533
N	-0.503520	0.373034	-0.355865
C	-2.689721	-0.121623	0.231743
C	0.423562	1.174655	-0.720481
C	-2.136281	2.142223	-0.499897
C	0.197650	2.537214	-1.062065
C	-1.061368	2.997146	-0.956006
C	-3.859344	-0.384214	-0.466980
C	-2.390776	-0.807690	1.400728
C	2.320979	0.324463	2.531847
C	1.969702	-2.562680	-1.671890
C	-4.741334	-1.337167	0.020744
C	-3.275862	-1.763744	1.875552
C	-4.454217	-2.026756	1.190821
C	2.163319	1.810585	2.331650
C	1.688695	-1.809833	-2.948397
H	1.016536	3.165227	-1.385780
H	-1.308296	4.024589	-1.184636
H	-4.078358	0.130092	-1.392653
H	-1.471116	-0.604114	1.934168
H	1.806630	-0.003553	3.432581
H	3.372114	0.045551	2.621534
H	3.026713	-2.821642	-1.590107
H	1.392196	-3.483593	-1.628915
H	-5.652754	-1.545033	-0.523588
H	-3.042032	-2.300286	2.785330
H	-5.144405	-2.771213	1.564736
H	2.732073	2.176844	1.476590
H	1.117277	2.091898	2.207577
H	2.542415	2.321368	3.217259
H	2.322125	-0.929706	-3.059891
H	1.897146	-2.468856	-3.791654
H	0.644685	-1.504321	-3.015192

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	1.913230
P2	O4	1.587322
P2	O5	1.586320
P2	O3	1.641690
O3	C10	1.355688
O4	C16	1.446631
O5	C17	1.446545
O6	C11	1.226272
N7	C9	1.427489
N7	N8	1.336593
N7	C11	1.381158
N8	C10	1.278680
C9	C15	1.388014
C9	C14	1.387511
C10	C12	1.422773
C11	C13	1.447193
C12	C13	1.344586
C12	H23	1.081557
C13	H24	1.081149
C14	C18	1.387047
C14	H25	1.081364
C15	H26	1.082486
C15	C19	1.386677
C16	C21	1.507811
C16	H27	1.087875
C16	H28	1.091201
C17	H30	1.087861
C17	C22	1.508381
C17	H29	1.091340
C18	C20	1.388182
C18	H31	1.081754
C19	H32	1.081781
C19	C20	1.388003
C20	H33	1.081845
C21	H36	1.090374
C21	H34	1.090300
C21	H35	1.090291
C22	H39	1.089842
C22	H38	1.090342
C22	H37	1.090086

Solvation input


CPCM Dielectric	-0.04153076Eh
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	-1693.87603221	Eh
Nuclear Repulsion	2231.56165764	Eh
Electronic Energy	-3925.43768984	Eh
One Electron Energy	-6761.57855894	Eh
Two Electron Energy	2836.14086910	Eh
Potential Energy	-3382.25642039	Eh
Kinetic Energy	1688.38038818	Eh
Virial Ratio	2.00325498
Dispersion correction	-0.020482038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.75735	2.31676	0.55941
y	-3.56463	3.34996	-0.21467
z	1.52488	-1.61754	-0.09266
μ [Debye]			1.54112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87603221	Eh
Final Single Point Energy	-1693.89651424
CPCM Dielectric	-0.04153076	Eh
Nuclear Repulsion	2231.56165764	Eh
Dispersion correction	-0.020482038	Eh

Report data

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