Pyridaphenthion_CONF57_water

Title:	Pyridaphenthion_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393342
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_CONF57_water
S	4.152085	-0.033191	-0.730542
P	2.270139	-0.156688	-0.407013
O	1.567752	1.298122	-0.656478
O	1.822910	-0.612372	1.049933
O	1.399697	-1.080865	-1.358414
O	-3.638353	2.373346	-0.336263
N	-1.861461	0.975284	-0.024837
N	-0.561052	0.687039	-0.123147
C	-2.665451	-0.142301	0.351123
C	0.248463	1.588398	-0.526864
C	-2.426816	2.188474	-0.366829
C	-0.152648	2.912669	-0.858348
C	-1.464927	3.192293	-0.771897
C	-2.449047	-1.358135	-0.285717
C	-3.616652	-0.028468	1.355945
C	2.567489	-0.253633	2.236393
C	1.844109	-2.387975	-1.789929
C	-3.196621	-2.465872	0.082720
C	-4.365097	-1.141957	1.710044
C	-4.161102	-2.359631	1.075438
C	2.470643	1.215466	2.566930
C	1.697428	-3.428116	-0.708252
H	0.576215	3.649264	-1.167975
H	-1.849741	4.171977	-1.019169
H	-1.696077	-1.444691	-1.058263
H	-3.765721	0.906787	1.877447
H	2.127523	-0.859189	3.025932
H	3.606710	-0.562450	2.111863
H	1.212617	-2.621601	-2.644530
H	2.875626	-2.319351	-2.140660
H	-3.024498	-3.412345	-0.412780
H	-5.105034	-1.054372	2.494462
H	-4.747301	-3.223982	1.357543
H	2.951138	1.386455	3.530246
H	2.981131	1.840862	1.834221
H	1.434725	1.543089	2.648894
H	1.908564	-4.408350	-1.135587
H	2.394470	-3.271728	0.114767
H	0.682930	-3.449400	-0.310627

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	1.913542
P2	O4	1.590708
P2	O3	1.634641
P2	O5	1.586486
O3	C10	1.357050
O4	C16	1.445953
O5	C17	1.446459
O6	C11	1.225942
N7	C11	1.381454
N7	N8	1.335595
N7	C9	1.427145
N8	C10	1.277008
C9	C15	1.388311
C9	C14	1.389478
C10	C12	1.422837
C11	C13	1.448089
C12	H23	1.081519
C12	C13	1.344522
C13	H24	1.081206
C14	H25	1.082258
C14	C18	1.386252
C15	H26	1.081151
C15	C19	1.387593
C16	H28	1.091263
C16	C21	1.508935
C16	H27	1.087952
C17	H30	1.091672
C17	H29	1.087983
C17	C22	1.507791
C18	H31	1.082108
C18	C20	1.388164
C19	C20	1.388189
C19	H32	1.081892
C20	H33	1.081811
C21	H36	1.089578
C21	H34	1.089996
C21	H35	1.090220
C22	H37	1.089978
C22	H39	1.089846
C22	H38	1.089810

Solvation input


CPCM Dielectric	-0.03987407Eh
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	-1693.87507158	Eh
Nuclear Repulsion	2227.22265007	Eh
Electronic Energy	-3921.09772164	Eh
One Electron Energy	-6753.03500526	Eh
Two Electron Energy	2831.93728362	Eh
Potential Energy	-3382.25958637	Eh
Kinetic Energy	1688.38451480	Eh
Virial Ratio	2.00325196
Dispersion correction	-0.020001273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15799	0.57872	0.73670
y	-12.40988	11.50716	-0.90272
z	8.94514	-8.15683	0.78831
μ [Debye]			3.57578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87507158	Eh
Final Single Point Energy	-1693.89507285
CPCM Dielectric	-0.03987407	Eh
Nuclear Repulsion	2227.22265007	Eh
Dispersion correction	-0.020001273	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License