Pyridaphenthion_CONF3_gas

Title:	Pyridaphenthion_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393493
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_CONF3_gas
S	1.104405	-1.678656	1.923023
P	2.008937	-0.360172	0.872996
O	1.509412	1.193644	1.044769
O	2.060903	-0.581996	-0.700569
O	3.519463	-0.034681	1.242179
O	-3.420101	2.706512	-0.259565
N	-1.736232	1.159319	-0.243549
N	-0.498252	0.781379	0.087751
C	-2.494497	0.127118	-0.866993
C	0.263537	1.586137	0.720685
C	-2.290453	2.402973	0.053834
C	-0.135630	2.899375	1.107510
C	-1.378925	3.282582	0.775259
C	-2.419696	-1.154887	-0.335804
C	-3.253766	0.377272	-2.001086
C	1.196951	-1.473111	-1.424502
C	4.398237	-1.030407	1.775975
C	-3.100903	-2.191794	-0.951004
C	-3.934267	-0.668883	-2.604762
C	-3.862172	-1.952314	-2.085494
C	0.764426	-0.813558	-2.709894
C	4.815021	-2.054833	0.744636
H	0.548976	3.541050	1.645548
H	-1.765385	4.257569	1.036876
H	-1.820026	-1.341070	0.546240
H	-3.312096	1.370331	-2.419465
H	1.763720	-2.384688	-1.623564
H	0.333329	-1.742758	-0.817834
H	5.259916	-0.471629	2.138554
H	3.923760	-1.514726	2.632594
H	-3.040361	-3.188108	-0.534138
H	-4.523496	-0.474822	-3.490776
H	-4.396967	-2.762593	-2.562713
H	0.187227	0.087818	-2.515297
H	1.615755	-0.554498	-3.338024
H	0.127747	-1.499635	-3.268142
H	5.234875	-1.580295	-0.141339
H	5.576098	-2.708492	1.171037
H	3.977555	-2.682869	0.440923

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	1.912887
P2	O5	1.588688
P2	O3	1.641151
P2	O4	1.589973
O3	C10	1.345840
O4	C16	1.436864
O5	C17	1.431311
O6	C11	1.210975
N7	C9	1.424460
N7	C11	1.393654
N7	N8	1.336111
N8	C10	1.276152
C9	C15	1.387528
C9	C14	1.389710
C10	C12	1.426030
C11	C13	1.457755
C12	C13	1.342766
C12	H23	1.081627
C13	H24	1.080923
C14	H25	1.082714
C14	C18	1.384807
C15	H26	1.079171
C15	C19	1.386343
C16	H27	1.091708
C16	H28	1.089311
C16	C21	1.508085
C17	H29	1.089122
C17	C22	1.512223
C17	H30	1.092469
C18	C20	1.387065
C18	H31	1.081704
C19	C20	1.386374
C19	H32	1.081606
C20	H33	1.081802
C21	H34	1.087890
C21	H35	1.089229
C21	H36	1.089818
C22	H39	1.089963
C22	H38	1.090104
C22	H37	1.089227

Total SCF energy

	Value	Units
Total Energy	-1693.86103006	Eh
Nuclear Repulsion	2245.28922274	Eh
Electronic Energy	-3939.15025281	Eh
One Electron Energy	-6788.42846558	Eh
Two Electron Energy	2849.27821277	Eh
Potential Energy	-3382.32537585	Eh
Kinetic Energy	1688.46434579	Eh
Virial Ratio	2.00319621
Dispersion correction	-0.021578573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.41737	-6.14015	1.27721
y	-12.06558	11.75909	-0.30649
z	-11.35638	10.87600	-0.48038
μ [Debye]			3.55486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.86103006	Eh
Final Single Point Energy	-1693.88260863
Nuclear Repulsion	2245.28922274	Eh
Dispersion correction	-0.021578573	Eh

Report data

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