Pyridaphenthion_CONF8_gas

Title:	Pyridaphenthion_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393481
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_CONF8_gas
S	0.979889	-1.545241	2.018370
P	1.901212	-0.230368	0.978691
O	1.356525	1.314045	1.063210
O	2.056108	-0.501248	-0.580368
O	3.377452	0.150770	1.423574
O	-3.450614	2.733373	-0.711374
N	-1.792143	1.174990	-0.446804
N	-0.584353	0.825223	0.007086
C	-2.532142	0.081952	-0.984152
C	0.147149	1.684122	0.602362
C	-2.342337	2.449985	-0.313050
C	-0.245177	3.039762	0.808650
C	-1.456113	3.397124	0.352771
C	-3.327331	0.228276	-2.113570
C	-2.413393	-1.157685	-0.364040
C	1.237641	-1.393032	-1.351217
C	4.266553	-0.809706	2.003324
C	-4.003276	-0.873911	-2.614602
C	-3.091855	-2.249541	-0.878188
C	-3.892422	-2.112337	-2.002472
C	2.129639	-2.268536	-2.198818
C	4.726604	-1.861149	1.017785
H	0.419116	3.730889	1.309488
H	-1.837974	4.401484	0.470611
H	-3.422756	1.182577	-2.606820
H	-1.783032	-1.269743	0.508649
H	0.612290	-1.994125	-0.688885
H	0.575360	-0.785236	-1.967465
H	5.109666	-0.220320	2.361131
H	3.786661	-1.274288	2.867761
H	-4.621140	-0.757139	-3.494790
H	-2.997831	-3.209597	-0.388549
H	-4.426439	-2.965541	-2.398865
H	2.769809	-1.676890	-2.852579
H	2.762344	-2.908367	-1.584006
H	1.513234	-2.911850	-2.826987
H	3.914517	-2.531833	0.737548
H	5.135542	-1.410794	0.114088
H	5.507631	-2.467893	1.476444

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	1.912762
P2	O3	1.639829
P2	O4	1.589979
P2	O5	1.588229
O3	C10	1.346079
O4	C16	1.435052
O5	C17	1.431476
O6	C11	1.211300
N7	N8	1.336828
N7	C11	1.395068
N7	C9	1.425157
N8	C10	1.275600
C9	C14	1.389000
C9	C15	1.391165
C10	C12	1.426266
C11	C13	1.458006
C12	H23	1.081564
C12	C13	1.342348
C13	H24	1.080945
C14	H25	1.078467
C14	C18	1.386633
C15	H26	1.082358
C15	C19	1.384488
C16	H28	1.089859
C16	H27	1.091357
C16	C21	1.510164
C17	H29	1.089147
C17	H30	1.092421
C17	C22	1.512768
C18	C20	1.385890
C18	H31	1.081722
C19	H32	1.081801
C19	C20	1.386992
C20	H33	1.081785
C21	H35	1.089813
C21	H36	1.090140
C21	H34	1.089617
C22	H38	1.089366
C22	H39	1.090188
C22	H37	1.089878

Total SCF energy

	Value	Units
Total Energy	-1693.86111914	Eh
Nuclear Repulsion	2228.93800220	Eh
Electronic Energy	-3922.79912134	Eh
One Electron Energy	-6755.71388686	Eh
Two Electron Energy	2832.91476552	Eh
Potential Energy	-3382.31137701	Eh
Kinetic Energy	1688.45025788	Eh
Virial Ratio	2.00320463
Dispersion correction	-0.020630005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.79254	-9.38040	1.41214
y	-15.30357	14.98960	-0.31397
z	-9.43484	9.02931	-0.40553
μ [Debye]			3.81876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.86111914	Eh
Final Single Point Energy	-1693.88174914
Nuclear Repulsion	2228.9380022	Eh
Dispersion correction	-0.020630005	Eh

Report data

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