Pyridaphenthion_CONF25_water

Title:	Pyridaphenthion_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393369
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_CONF25_water
S	1.837709	-0.682730	-1.893288
P	2.240563	-0.251350	-0.068101
O	1.650666	1.201518	0.435203
O	3.750729	-0.062973	0.372651
O	1.787922	-1.281457	1.047222
O	-3.520303	2.327349	-0.120535
N	-1.803344	0.849784	0.126283
N	-0.505796	0.564152	0.246159
C	-2.626740	-0.304291	-0.037708
C	0.340806	1.518756	0.322377
C	-2.323546	2.126624	0.053091
C	-0.022652	2.892739	0.308813
C	-1.332532	3.175126	0.185059
C	-3.742466	-0.503301	0.762563
C	-2.255356	-1.246588	-0.987270
C	4.604649	1.043959	0.000325
C	0.855081	-2.365378	0.838129
C	-4.495543	-1.657138	0.598065
C	-3.008792	-2.400259	-1.136033
C	-4.133031	-2.605832	-0.348193
C	5.011561	1.025641	-1.451801
C	-0.095406	-2.435893	2.004015
H	0.731102	3.663939	0.392897
H	-1.687968	4.195700	0.155525
H	-4.014654	0.216111	1.522173
H	-1.377402	-1.084528	-1.599595
H	4.117448	1.983812	0.262282
H	5.475996	0.933469	0.642717
H	0.315353	-2.221657	-0.097256
H	1.440961	-3.280468	0.752189
H	-5.364257	-1.817356	1.222306
H	-2.716703	-3.135434	-1.873815
H	-4.722862	-3.504687	-0.468163
H	5.463377	0.073750	-1.729875
H	4.175322	1.223337	-2.119663
H	5.755894	1.807045	-1.607855
H	0.429611	-2.587199	2.947152
H	-0.705629	-1.537028	2.082764
H	-0.765773	-3.283247	1.858112

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	1.918251
P2	O4	1.584408
P2	O5	1.584282
P2	O3	1.646851
O3	C10	1.352443
O4	C16	1.446757
O5	C17	1.445267
O6	C11	1.225832
N7	C11	1.380684
N7	C9	1.427152
N7	N8	1.334012
N8	C10	1.278207
C9	C14	1.387402
C9	C15	1.388351
C10	C12	1.421307
C11	C13	1.448751
C12	H23	1.081649
C12	C13	1.345676
C13	H24	1.081101
C14	H25	1.081040
C14	C18	1.387633
C15	H26	1.082593
C15	C19	1.385912
C16	H28	1.088173
C16	H27	1.090555
C16	C21	1.508172
C17	C22	1.505884
C17	H30	1.089968
C17	H29	1.089453
C18	C20	1.388106
C18	H31	1.081670
C19	C20	1.388116
C19	H32	1.081721
C20	H33	1.081773
C21	H36	1.090402
C21	H35	1.088310
C21	H34	1.089752
C22	H37	1.089974
C22	H39	1.090270
C22	H38	1.089280

Solvation input


CPCM Dielectric	-0.03714002Eh
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	-1693.87301885	Eh
Nuclear Repulsion	2243.47098144	Eh
Electronic Energy	-3937.34400030	Eh
One Electron Energy	-6785.43627941	Eh
Two Electron Energy	2848.09227911	Eh
Potential Energy	-3382.27206660	Eh
Kinetic Energy	1688.39904775	Eh
Virial Ratio	2.00324211
Dispersion correction	-0.021531031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.02299	-2.37122	1.65177
y	-7.36763	7.59934	0.23171
z	2.96727	-1.89876	1.06851
μ [Debye]			5.03491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87301885	Eh
Final Single Point Energy	-1693.89454988
CPCM Dielectric	-0.03714002	Eh
Nuclear Repulsion	2243.47098144	Eh
Dispersion correction	-0.021531031	Eh

Report data

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