Pyridaphenthion_CONF94_water

Title:	Pyridaphenthion_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393320
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_CONF94_water
S	4.234826	-0.501953	-0.188417
P	2.332934	-0.542058	0.015669
O	1.692396	0.713768	-0.824974
O	1.715891	-0.423760	1.473139
O	1.559568	-1.842143	-0.461508
O	-3.286910	2.527623	-0.314292
N	-1.758547	0.835920	-0.262474
N	-0.511135	0.367102	-0.365163
C	-2.696280	-0.119813	0.232038
C	0.417164	1.165535	-0.733135
C	-2.136768	2.143825	-0.497180
C	0.194993	2.528733	-1.074478
C	-1.061712	2.993462	-0.962803
C	-3.876174	-0.368821	-0.454550
C	-2.389026	-0.816525	1.392653
C	2.332834	0.368149	2.514057
C	1.957963	-2.595051	-1.629885
C	-4.760162	-1.317504	0.037798
C	-3.275775	-1.768957	1.871466
C	-4.464586	-2.017449	1.199632
C	2.194738	1.851730	2.281114
C	1.685289	-1.864098	-2.920981
H	1.015299	3.152391	-1.403036
H	-1.306423	4.021364	-1.191744
H	-4.101920	0.152429	-1.374666
H	-1.461780	-0.623006	1.916534
H	1.815929	0.067306	3.422778
H	3.380502	0.078138	2.608762
H	3.013185	-2.858815	-1.540532
H	1.374942	-3.511663	-1.571680
H	-5.679309	-1.515021	-0.497284
H	-3.036006	-2.312942	2.775225
H	-5.156530	-2.758382	1.577237
H	2.587909	2.377008	3.152113
H	2.762363	2.190361	1.413823
H	1.151839	2.145094	2.157850
H	0.642483	-1.556722	-2.998106
H	2.321928	-0.987768	-3.044092
H	1.896318	-2.538194	-3.751622

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	1.913231
P2	O4	1.587122
P2	O5	1.586195
P2	O3	1.641362
O3	C10	1.356003
O4	C16	1.446115
O5	C17	1.445923
O6	C11	1.226204
N7	C9	1.427344
N7	N8	1.336552
N7	C11	1.381576
N8	C10	1.278529
C9	C15	1.388107
C9	C14	1.387645
C10	C12	1.422738
C11	C13	1.447216
C12	C13	1.344527
C12	H23	1.081574
C13	H24	1.081148
C14	C18	1.387026
C14	H25	1.081331
C15	H26	1.082444
C15	C19	1.386619
C16	C21	1.508093
C16	H27	1.087875
C16	H28	1.091185
C17	H30	1.087878
C17	C22	1.508500
C17	H29	1.091352
C18	C20	1.388217
C18	H31	1.081738
C19	H32	1.081753
C19	C20	1.387941
C20	H33	1.081829
C21	H34	1.090477
C21	H35	1.090442
C21	H36	1.090365
C22	H37	1.089896
C22	H39	1.090368
C22	H38	1.090147

Solvation input


CPCM Dielectric	-0.04131831Eh
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	-1693.87595850	Eh
Nuclear Repulsion	2231.76703271	Eh
Electronic Energy	-3925.64299121	Eh
One Electron Energy	-6761.98370016	Eh
Two Electron Energy	2836.34070895	Eh
Potential Energy	-3382.25960388	Eh
Kinetic Energy	1688.38364538	Eh
Virial Ratio	2.00325300
Dispersion correction	-0.020477245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.65522	2.21939	0.56417
y	-3.56017	3.34833	-0.21184
z	1.51965	-1.61383	-0.09418
μ [Debye]			1.55036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.8759585	Eh
Final Single Point Energy	-1693.89643574
CPCM Dielectric	-0.04131831	Eh
Nuclear Repulsion	2231.76703271	Eh
Dispersion correction	-0.020477245	Eh

Report data

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