Pyridaphenthion_CONF7_water

Title:	Pyridaphenthion_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393333
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_CONF7_water
S	1.325125	-1.909386	1.368864
P	2.089342	-0.394107	0.484236
O	1.471425	1.072287	0.882267
O	2.024086	-0.316113	-1.098701
O	3.620886	-0.087499	0.768875
O	-3.600622	2.434818	0.029145
N	-1.871957	0.957411	-0.125550
N	-0.592518	0.616281	0.051871
C	-2.626857	0.009669	-0.879452
C	0.172998	1.408413	0.701457
C	-2.438985	2.145177	0.292770
C	-0.259741	2.645039	1.255056
C	-1.541306	2.994345	1.046706
C	-2.130172	-0.425461	-2.100210
C	-3.818573	-0.495062	-0.377387
C	1.799848	-1.474235	-1.930299
C	4.263330	-0.401455	2.023495
C	-2.835468	-1.374213	-2.825185
C	-4.520790	-1.436415	-1.114556
C	-4.033989	-1.876553	-2.338075
C	3.027411	-2.344684	-2.026533
C	3.840819	0.518471	3.142327
H	0.427491	3.266704	1.812963
H	-1.942466	3.923991	1.425563
H	-1.197688	-0.029854	-2.481660
H	-4.190917	-0.177313	0.586663
H	0.943104	-2.033302	-1.550509
H	1.530299	-1.066703	-2.902698
H	4.065364	-1.444696	2.275294
H	5.326837	-0.301127	1.817106
H	-2.447745	-1.715771	-3.775423
H	-5.448717	-1.832333	-0.724269
H	-4.583305	-2.615006	-2.906186
H	3.889723	-1.781090	-2.382096
H	3.278133	-2.801960	-1.068963
H	2.836841	-3.149584	-2.736542
H	4.440148	0.291508	4.024163
H	4.004262	1.565171	2.887136
H	2.794058	0.382511	3.415681

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	1.913809
P2	O5	1.587657
P2	O3	1.640293
P2	O4	1.586200
O3	C10	1.353361
O4	C16	1.443289
O5	C17	1.444082
O6	C11	1.225884
N7	C11	1.381050
N7	N8	1.335969
N7	C9	1.427045
N8	C10	1.278847
C9	C14	1.387906
C9	C15	1.388168
C10	C12	1.422315
C11	C13	1.447527
C12	H23	1.081673
C12	C13	1.344557
C13	H24	1.081066
C14	H25	1.082375
C14	C18	1.386781
C15	H26	1.081202
C15	C19	1.386605
C16	H27	1.091241
C16	C21	1.507930
C16	H28	1.088255
C17	H30	1.087984
C17	C22	1.508829
C17	H29	1.091304
C18	H31	1.081639
C18	C20	1.387831
C19	H32	1.081722
C19	C20	1.388415
C20	H33	1.081578
C21	H34	1.089791
C21	H36	1.090089
C21	H35	1.090368
C22	H38	1.089687
C22	H39	1.090374
C22	H37	1.090111

Solvation input


CPCM Dielectric	-0.03940296Eh
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	-1693.87634528	Eh
Nuclear Repulsion	2214.81116747	Eh
Electronic Energy	-3908.68751275	Eh
One Electron Energy	-6728.59729476	Eh
Two Electron Energy	2819.90978201	Eh
Potential Energy	-3382.28668138	Eh
Kinetic Energy	1688.41033610	Eh
Virial Ratio	2.00323737
Dispersion correction	-0.019565099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.59212	-8.33935	2.25277
y	-7.90920	7.74262	-0.16657
z	-2.75041	2.78660	0.03619
μ [Debye]			5.74245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87634528	Eh
Final Single Point Energy	-1693.89591038
CPCM Dielectric	-0.03940296	Eh
Nuclear Repulsion	2214.81116747	Eh
Dispersion correction	-0.019565099	Eh

Report data

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