Pyridaphenthion_CONF116_water

Title:	Pyridaphenthion_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393386
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_CONF116_water
S	1.148539	-1.623027	1.695925
P	2.094866	-0.243633	0.763528
O	1.455397	1.256820	0.786824
O	2.377173	-0.487350	-0.781712
O	3.487365	0.238000	1.362694
O	-3.698777	2.383433	0.081622
N	-1.872078	1.070813	-0.249103
N	-0.577142	0.778584	-0.106790
C	-2.599984	0.153284	-1.067609
C	0.141139	1.541656	0.626424
C	-2.510935	2.164775	0.295382
C	-0.355793	2.700822	1.283699
C	-1.656311	2.998641	1.112268
C	-2.292572	0.055808	-2.415455
C	-3.582904	-0.642305	-0.498621
C	2.168076	-1.736588	-1.478191
C	4.522134	-0.723970	1.671855
C	-2.974582	-0.860229	-3.203159
C	-4.266911	-1.548315	-1.295423
C	-3.963640	-1.659132	-2.646130
C	0.859642	-1.734841	-2.225880
C	4.604797	-0.947810	3.159566
H	0.300873	3.308395	1.891607
H	-2.102772	3.867156	1.576089
H	-1.523922	0.683946	-2.846466
H	-3.805344	-0.565819	0.557650
H	3.012201	-1.826589	-2.159946
H	2.215157	-2.567534	-0.773339
H	4.349210	-1.665193	1.144893
H	5.445292	-0.297605	1.282865
H	-2.734732	-0.943730	-4.254600
H	-5.033706	-2.172695	-0.856889
H	-4.496355	-2.370176	-3.263452
H	0.008223	-1.715428	-1.547575
H	0.787414	-0.885486	-2.905313
H	0.793976	-2.645331	-2.822234
H	4.784629	-0.014590	3.693237
H	3.692738	-1.402327	3.545440
H	5.434496	-1.621236	3.374903

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	1.915105
P2	O4	1.589611
P2	O3	1.631203
P2	O5	1.590605
O3	C10	1.354302
O4	C16	1.445476
O5	C17	1.446276
O6	C11	1.226570
N7	C9	1.428866
N7	N8	1.335107
N7	C11	1.378896
N8	C10	1.278988
C9	C14	1.385891
C9	C15	1.386665
C10	C12	1.422188
C11	C13	1.446726
C12	C13	1.345151
C12	H23	1.081623
C13	H24	1.081099
C14	H25	1.082197
C14	C18	1.387350
C15	H26	1.082145
C15	C19	1.386944
C16	H28	1.090644
C16	H27	1.088778
C16	C21	1.506997
C17	C22	1.506725
C17	H30	1.088724
C17	H29	1.092471
C18	H31	1.081679
C18	C20	1.388079
C19	H32	1.081729
C19	C20	1.388763
C20	H33	1.081876
C21	H36	1.090386
C21	H35	1.090069
C21	H34	1.088756
C22	H37	1.089974
C22	H39	1.090079
C22	H38	1.089650

Solvation input


CPCM Dielectric	-0.04089629Eh
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	-1693.87424499	Eh
Nuclear Repulsion	2209.72073188	Eh
Electronic Energy	-3903.59497687	Eh
One Electron Energy	-6718.51087438	Eh
Two Electron Energy	2814.91589752	Eh
Potential Energy	-3382.26898577	Eh
Kinetic Energy	1688.39474078	Eh
Virial Ratio	2.00324539
Dispersion correction	-0.020233952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.86158	-6.34165	2.51993
y	-11.92768	11.15180	-0.77588
z	-5.31882	4.74310	-0.57571
μ [Debye]			6.85979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87424499	Eh
Final Single Point Energy	-1693.89447894
CPCM Dielectric	-0.04089629	Eh
Nuclear Repulsion	2209.72073188	Eh
Dispersion correction	-0.020233952	Eh

Report data

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