Pyridaphenthion_CONF33_water

Title:	Pyridaphenthion_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393360
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_CONF33_water
S	1.681969	-0.817391	-2.335124
P	2.256844	-0.250599	-0.600874
O	1.724611	1.240453	-0.147258
O	3.815385	0.000805	-0.527008
O	1.914809	-1.155728	0.656046
O	-3.466479	2.345793	0.214172
N	-1.733041	0.867256	0.136292
N	-0.433263	0.582594	0.022319
C	-2.577024	-0.282824	0.099504
C	0.413516	1.539288	-0.018142
C	-2.257601	2.143506	0.181444
C	0.052818	2.912027	0.071697
C	-1.258400	3.192264	0.176359
C	-3.537364	-0.487748	1.080117
C	-2.389346	-1.211004	-0.916131
C	4.609315	0.178574	0.672326
C	0.994070	-2.270054	0.650520
C	-4.322457	-1.630542	1.031245
C	-3.174729	-2.352820	-0.951278
C	-4.146182	-2.562608	0.017820
C	4.637937	1.612022	1.138221
C	0.246674	-2.291831	1.957295
H	0.811458	3.682858	0.051592
H	-1.613487	4.211549	0.237334
H	-3.664252	0.218935	1.888082
H	-1.629025	-1.048082	-1.669183
H	4.254726	-0.489268	1.457314
H	5.605923	-0.149740	0.384240
H	0.307350	-2.182799	-0.190760
H	1.581684	-3.178052	0.516001
H	-5.070303	-1.794289	1.795248
H	-3.026481	-3.076415	-1.741348
H	-4.760636	-3.452306	-0.013820
H	3.680270	1.942380	1.536076
H	5.373138	1.696754	1.938874
H	4.941033	2.286882	0.338039
H	0.921067	-2.386083	2.808026
H	-0.360316	-1.397091	2.089435
H	-0.421496	-3.152998	1.965548

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	1.912945
P2	O5	1.586220
P2	O3	1.646899
P2	O4	1.580415
O3	C10	1.350905
O4	C16	1.449251
O5	C17	1.445515
O6	C11	1.226123
N7	C11	1.380585
N7	C9	1.427005
N7	N8	1.335457
N8	C10	1.278255
C9	C14	1.387749
C9	C15	1.388616
C10	C12	1.422177
C11	C13	1.448559
C12	H23	1.081721
C12	C13	1.344909
C13	H24	1.081086
C14	H25	1.080883
C14	C18	1.387349
C15	H26	1.082460
C15	C19	1.386292
C16	H28	1.088123
C16	C21	1.507531
C16	H27	1.089932
C17	C22	1.505568
C17	H29	1.089472
C17	H30	1.089883
C18	C20	1.388110
C18	H31	1.081567
C19	C20	1.388122
C19	H32	1.081563
C20	H33	1.081720
C21	H36	1.089768
C21	H35	1.090296
C21	H34	1.088371
C22	H37	1.089694
C22	H39	1.090013
C22	H38	1.089246

Solvation input


CPCM Dielectric	-0.03880898Eh
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	-1693.87477847	Eh
Nuclear Repulsion	2242.63321060	Eh
Electronic Energy	-3936.50798906	Eh
One Electron Energy	-6783.59909672	Eh
Two Electron Energy	2847.09110766	Eh
Potential Energy	-3382.27224675	Eh
Kinetic Energy	1688.39746829	Eh
Virial Ratio	2.00324409
Dispersion correction	-0.021596003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.96798	-2.20567	1.76232
y	-7.40956	7.08971	-0.31985
z	13.71546	-11.46882	2.24664
μ [Debye]			7.30317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87477847	Eh
Final Single Point Energy	-1693.89637447
CPCM Dielectric	-0.03880898	Eh
Nuclear Repulsion	2242.6332106	Eh
Dispersion correction	-0.021596003	Eh

Report data

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