Pyridaphenthion_CONF19_gas

Title:	Pyridaphenthion_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393500
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_CONF19_gas
S	1.721326	-0.406290	-1.730046
P	2.081984	0.127218	0.073246
O	1.415035	1.569552	0.509451
O	3.584427	0.452809	0.464788
O	1.690684	-0.840756	1.260527
O	-3.834844	2.371665	0.171245
N	-2.019216	0.982248	0.257812
N	-0.700959	0.784643	0.338191
C	-2.764167	-0.211341	0.033619
C	0.085265	1.785773	0.438578
C	-2.635802	2.233498	0.271384
C	-0.369868	3.136087	0.484309
C	-1.695297	3.338483	0.406445
C	-3.925326	-0.476705	0.745338
C	-2.283492	-1.123883	-0.897738
C	4.505241	1.044435	-0.462494
C	0.911229	-2.035817	1.092676
C	-4.601043	-1.666175	0.522031
C	-2.966062	-2.310494	-1.108525
C	-4.126843	-2.585457	-0.401013
C	5.486627	0.007358	-0.954599
C	1.789043	-3.222192	0.774384
H	0.338721	3.948122	0.576320
H	-2.124403	4.330451	0.423092
H	-4.301498	0.227379	1.471724
H	-1.376802	-0.907702	-1.449234
H	3.973878	1.495461	-1.303836
H	5.008602	1.843331	0.082302
H	0.393712	-2.168157	2.041831
H	0.154219	-1.886119	0.322930
H	-5.504651	-1.873636	1.079321
H	-2.590202	-3.017764	-1.835746
H	-4.660664	-3.511216	-0.569250
H	6.012034	-0.465268	-0.125337
H	4.978775	-0.763791	-1.532725
H	6.228881	0.478857	-1.599042
H	2.271486	-3.105249	-0.195408
H	2.557645	-3.366034	1.533228
H	1.178889	-4.125129	0.737462

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	1.914828
P2	O4	1.586395
P2	O3	1.647854
P2	O5	1.581052
O3	C10	1.349097
O4	C16	1.434494
O5	C17	1.436626
O6	C11	1.211123
N7	C9	1.424735
N7	N8	1.335406
N7	C11	1.394987
N8	C10	1.276905
C9	C14	1.387535
C9	C15	1.389679
C10	C12	1.425688
C11	C13	1.457320
C12	C13	1.343052
C12	H23	1.081649
C13	H24	1.080930
C14	C18	1.386109
C14	H25	1.079294
C15	H26	1.083037
C15	C19	1.385055
C16	C21	1.510237
C16	H27	1.092533
C16	H28	1.090142
C17	H30	1.089946
C17	C22	1.509753
C17	H29	1.089143
C18	C20	1.386346
C18	H31	1.081721
C19	H32	1.081828
C19	C20	1.386936
C20	H33	1.081803
C21	H36	1.090211
C21	H35	1.089410
C21	H34	1.089543
C22	H38	1.089626
C22	H37	1.089460
C22	H39	1.090388

Total SCF energy

	Value	Units
Total Energy	-1693.86125635	Eh
Nuclear Repulsion	2224.13626638	Eh
Electronic Energy	-3917.99752273	Eh
One Electron Energy	-6746.22964903	Eh
Two Electron Energy	2828.23212630	Eh
Potential Energy	-3382.31600525	Eh
Kinetic Energy	1688.45474890	Eh
Virial Ratio	2.00320204
Dispersion correction	-0.020020437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.38329	-9.19989	1.18339
y	-13.64025	13.51982	-0.12043
z	-0.50368	0.97427	0.47059
μ [Debye]			3.25150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.86125635	Eh
Final Single Point Energy	-1693.88127679
Nuclear Repulsion	2224.13626638	Eh
Dispersion correction	-0.020020437	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License