Pyridaphenthion_CONF32_water

Title:	Pyridaphenthion_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393361
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_CONF32_water
S	1.017578	-1.797419	2.223540
P	1.971370	-0.586501	1.092069
O	1.519914	0.993180	1.210602
O	1.976865	-0.857179	-0.473740
O	3.493178	-0.419272	1.488807
O	-3.341902	2.650953	-0.175015
N	-1.687740	1.084656	-0.159976
N	-0.477790	0.652287	0.204346
C	-2.462971	0.100095	-0.843056
C	0.298591	1.440218	0.844676
C	-2.199557	2.331166	0.134958
C	-0.048899	2.775084	1.191809
C	-1.274187	3.198882	0.834270
C	-2.591298	-1.157578	-0.269962
C	-3.026545	0.377550	-2.080232
C	1.129806	-1.824433	-1.137145
C	4.443854	0.377564	0.734902
C	-3.287841	-2.148147	-0.944817
C	-3.728408	-0.618574	-2.743261
C	-3.861169	-1.880415	-2.179951
C	0.733470	-1.287327	-2.486153
C	5.396656	-0.520750	-0.008083
H	0.651332	3.406788	1.721421
H	-1.616529	4.196876	1.070215
H	-2.139545	-1.367466	0.690785
H	-2.902662	1.348011	-2.540422
H	1.701274	-2.747793	-1.232336
H	0.251556	-2.031271	-0.526754
H	3.932508	1.057934	0.052613
H	4.965653	0.983803	1.473331
H	-3.383488	-3.129391	-0.500010
H	-4.164047	-0.407192	-3.710461
H	-4.405225	-2.654210	-2.704702
H	1.601923	-1.078682	-3.110875
H	0.129140	-2.037409	-2.996910
H	0.136877	-0.379897	-2.400383
H	6.137274	0.093991	-0.519519
H	5.927815	-1.187444	0.670294
H	4.883019	-1.120424	-0.758679

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	1.912137
P2	O5	1.581539
P2	O3	1.647196
P2	O4	1.589042
O3	C10	1.351064
O4	C16	1.446788
O5	C17	1.451587
O6	C11	1.226091
N7	C9	1.427215
N7	C11	1.379395
N7	N8	1.335535
N8	C10	1.278133
C9	C15	1.387516
C9	C14	1.388037
C10	C12	1.422363
C11	C13	1.448543
C12	C13	1.344905
C12	H23	1.081602
C13	H24	1.081138
C14	H25	1.082205
C14	C18	1.386300
C15	H26	1.081164
C15	C19	1.387257
C16	C21	1.505120
C16	H27	1.090060
C16	H28	1.089349
C17	C22	1.505598
C17	H29	1.090824
C17	H30	1.088613
C18	C20	1.387783
C18	H31	1.081592
C19	C20	1.388231
C19	H32	1.081637
C20	H33	1.081721
C21	H36	1.089362
C21	H34	1.089964
C21	H35	1.090280
C22	H37	1.089949
C22	H39	1.089416
C22	H38	1.089406

Solvation input


CPCM Dielectric	-0.03941713Eh
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	-1693.87601296	Eh
Nuclear Repulsion	2238.68627021	Eh
Electronic Energy	-3932.56228317	Eh
One Electron Energy	-6775.64055720	Eh
Two Electron Energy	2843.07827403	Eh
Potential Energy	-3382.27064114	Eh
Kinetic Energy	1688.39462818	Eh
Virial Ratio	2.00324651
Dispersion correction	-0.021593560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.89446	-6.70095	2.19351
y	-5.69899	6.20096	0.50197
z	-16.07552	14.46239	-1.61313
μ [Debye]			7.03745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87601296	Eh
Final Single Point Energy	-1693.89760652
CPCM Dielectric	-0.03941713	Eh
Nuclear Repulsion	2238.68627021	Eh
Dispersion correction	-0.021593560	Eh

Report data

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