Pyridaphenthion_CONF26_water

Title:	Pyridaphenthion_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393368
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_CONF26_water
S	1.858284	-0.728955	-1.900144
P	2.251705	-0.289236	-0.075086
O	1.665626	1.170091	0.413406
O	3.760387	-0.109160	0.375603
O	1.795599	-1.317468	1.040262
O	-3.492049	2.338695	-0.187598
N	-1.789960	0.849350	0.086994
N	-0.496398	0.551887	0.220515
C	-2.626898	-0.298810	-0.050969
C	0.360067	1.498788	0.283028
C	-2.297095	2.129438	-0.010406
C	0.010878	2.875898	0.238808
C	-1.295375	3.169667	0.103035
C	-2.280491	-1.255140	-0.995748
C	-3.729173	-0.478992	0.772089
C	4.606898	1.021471	0.067880
C	0.819580	-2.365774	0.846304
C	-3.042127	-2.407287	-1.112743
C	-4.489983	-1.632106	0.640555
C	-4.150125	-2.596663	-0.298230
C	4.917454	1.169895	-1.400422
C	-0.111347	-2.402495	2.029311
H	0.772052	3.641087	0.310295
H	-1.639471	4.193274	0.051676
H	-1.413977	-1.105931	-1.627404
H	-3.982981	0.253404	1.525845
H	4.155091	1.929523	0.468416
H	5.517500	0.829138	0.631803
H	0.269942	-2.201828	-0.079750
H	1.370525	-3.301404	0.749519
H	-2.768502	-3.154372	-1.845675
H	-5.347323	-1.778941	1.283608
H	-4.745386	-3.495096	-0.392308
H	5.332301	0.253756	-1.819522
H	4.045215	1.458033	-1.984611
H	5.665119	1.955987	-1.510176
H	-0.823462	-3.216193	1.890253
H	0.423767	-2.585576	2.961041
H	-0.677047	-1.476864	2.127587

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	1.918064
P2	O4	1.584825
P2	O5	1.584075
P2	O3	1.646739
O3	C10	1.352599
O4	C16	1.445545
O5	C17	1.445399
O6	C11	1.226010
N7	N8	1.334022
N7	C11	1.380325
N7	C9	1.427505
N8	C10	1.278304
C9	C15	1.387408
C9	C14	1.388226
C10	C12	1.421380
C11	C13	1.448581
C12	H23	1.081670
C12	C13	1.345746
C13	H24	1.081116
C14	H25	1.082635
C14	C18	1.386081
C15	H26	1.081189
C15	C19	1.387734
C16	H28	1.088208
C16	C21	1.508107
C16	H27	1.090466
C17	C22	1.505815
C17	H30	1.090097
C17	H29	1.089292
C18	C20	1.388148
C18	H31	1.081756
C19	C20	1.388233
C19	H32	1.081716
C20	H33	1.081836
C21	H36	1.090408
C21	H35	1.088624
C21	H34	1.089520
C22	H38	1.089948
C22	H37	1.090206
C22	H39	1.089251

Solvation input


CPCM Dielectric	-0.03753153Eh
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	-1693.87306978	Eh
Nuclear Repulsion	2244.48970996	Eh
Electronic Energy	-3938.36277974	Eh
One Electron Energy	-6787.44001620	Eh
Two Electron Energy	2849.07723646	Eh
Potential Energy	-3382.26773592	Eh
Kinetic Energy	1688.39466614	Eh
Virial Ratio	2.00324474
Dispersion correction	-0.021640368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.60218	-2.00035	1.60183
y	-6.72940	7.01101	0.28160
z	3.45325	-2.32611	1.12713
μ [Debye]			5.02967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87306978	Eh
Final Single Point Energy	-1693.89471015
CPCM Dielectric	-0.03753153	Eh
Nuclear Repulsion	2244.48970996	Eh
Dispersion correction	-0.021640368	Eh

Report data

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