Pyridaphenthion_CONF20_gas

Title:	Pyridaphenthion_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393498
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_CONF20_gas
S	1.304446	-1.454253	1.777643
P	2.122306	-0.192155	0.598042
O	1.514088	1.335296	0.704438
O	2.127565	-0.478198	-0.960638
O	3.653496	0.161666	0.826592
O	-3.691982	2.289081	0.147918
N	-1.839692	1.001276	-0.209300
N	-0.530774	0.763925	-0.089354
C	-2.541004	0.018421	-0.965255
C	0.197817	1.591513	0.556628
C	-2.502321	2.118748	0.296150
C	-0.308494	2.789220	1.141533
C	-1.620906	3.038039	1.002134
C	-2.049136	-0.340561	-2.211580
C	-3.674889	-0.593019	-0.452757
C	1.432152	-1.585996	-1.552511
C	4.237221	0.164454	2.136802
C	-2.687097	-1.328882	-2.943305
C	-4.308990	-1.577163	-1.193959
C	-3.818915	-1.949073	-2.436728
C	2.309009	-2.814331	-1.603815
C	5.018715	-1.105480	2.370522
H	0.356960	3.458378	1.670185
H	-2.081465	3.926968	1.409498
H	-1.168026	0.150695	-2.602063
H	-4.057170	-0.315880	0.518340
H	0.506383	-1.781929	-1.009938
H	1.166500	-1.249598	-2.554280
H	4.883408	1.041431	2.172232
H	3.468676	0.284121	2.903714
H	-2.302422	-1.607804	-3.915192
H	-5.190302	-2.058674	-0.792698
H	-4.317816	-2.719757	-3.008764
H	1.785437	-3.614410	-2.127737
H	3.241040	-2.617246	-2.132341
H	2.542718	-3.170805	-0.600987
H	5.511486	-1.060781	3.341687
H	4.359699	-1.972503	2.365630
H	5.786150	-1.243603	1.609857

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	1.911346
P2	O4	1.584718
P2	O3	1.647530
P2	O5	1.588070
O3	C10	1.349098
O4	C16	1.435663
O5	C17	1.434361
O6	C11	1.210900
N7	C9	1.424539
N7	C11	1.394023
N7	N8	1.335660
N8	C10	1.277904
C9	C14	1.387129
C9	C15	1.386437
C10	C12	1.425821
C11	C13	1.456160
C12	H23	1.081700
C12	C13	1.343044
C13	H24	1.080858
C14	C18	1.385350
C14	H25	1.081741
C15	H26	1.079803
C15	C19	1.385642
C16	H27	1.090790
C16	C21	1.510072
C16	H28	1.089622
C17	C22	1.509334
C17	H29	1.089909
C17	H30	1.092307
C18	H31	1.081821
C18	C20	1.386459
C19	H32	1.081468
C19	C20	1.386710
C20	H33	1.081703
C21	H35	1.089433
C21	H34	1.090297
C21	H36	1.089659
C22	H39	1.089333
C22	H37	1.089946
C22	H38	1.089061

Total SCF energy

	Value	Units
Total Energy	-1693.85930969	Eh
Nuclear Repulsion	2216.37992341	Eh
Electronic Energy	-3910.23923310	Eh
One Electron Energy	-6730.76410058	Eh
Two Electron Energy	2820.52486749	Eh
Potential Energy	-3382.32354724	Eh
Kinetic Energy	1688.46423755	Eh
Virial Ratio	2.00319525
Dispersion correction	-0.019733610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.69495	-9.49054	1.20441
y	-13.00220	12.91046	-0.09174
z	-3.59026	3.51007	-0.08019
μ [Debye]			3.07700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.85930969	Eh
Final Single Point Energy	-1693.8790433
Nuclear Repulsion	2216.37992341	Eh
Dispersion correction	-0.019733610	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License