Pyridaphenthion_CONF26_gas

Title:	Pyridaphenthion_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393495
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_CONF26_gas
S	1.753249	-0.267489	-1.884252
P	2.168630	0.032801	-0.040350
O	1.490742	1.395748	0.592350
O	3.675947	0.339934	0.344648
O	1.851881	-1.095622	1.020147
O	-3.735828	2.325494	0.238988
N	-1.950306	0.896953	0.283192
N	-0.637336	0.665501	0.365689
C	-2.720784	-0.271436	0.018324
C	0.168610	1.645227	0.512523
C	-2.540619	2.159488	0.340732
C	-0.258359	3.002345	0.606511
C	-1.578060	3.237964	0.524533
C	-2.264410	-1.156578	-0.950185
C	-3.880543	-0.541152	0.730333
C	4.497994	1.183856	-0.475807
C	0.983546	-2.214846	0.774500
C	-2.969512	-2.322759	-1.197601
C	-4.579556	-1.709350	0.470007
C	-4.129117	-2.602528	-0.489829
C	5.449819	0.353275	-1.302842
C	0.047316	-2.388506	1.943578
H	0.467489	3.793936	0.735293
H	-1.985306	4.238007	0.574657
H	-1.361289	-0.932280	-1.504291
H	-4.238261	0.143743	1.484066
H	3.884690	1.815519	-1.123568
H	5.033985	1.837532	0.212317
H	0.425576	-2.064527	-0.150046
H	1.620392	-3.091093	0.642849
H	-2.614371	-3.008664	-1.955016
H	-5.482564	-1.920498	1.026810
H	-4.681033	-3.511806	-0.686851
H	6.066683	-0.285852	-0.672168
H	4.905661	-0.271778	-2.009536
H	6.112350	1.008264	-1.869517
H	-0.582589	-3.261147	1.770895
H	0.590176	-2.542073	2.875708
H	-0.605323	-1.524407	2.053431

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	1.913816
P2	O3	1.648474
P2	O4	1.585736
P2	O5	1.580608
O3	C10	1.347830
O4	C16	1.435657
O5	C17	1.437710
O6	C11	1.210964
N7	N8	1.335764
N7	C11	1.394910
N7	C9	1.424403
N8	C10	1.277095
C9	C15	1.387352
C9	C14	1.389159
C10	C12	1.425800
C11	C13	1.457194
C12	H23	1.081691
C12	C13	1.343074
C13	H24	1.080948
C14	H25	1.083038
C14	C18	1.385049
C15	H26	1.079424
C15	C19	1.386029
C16	H28	1.089997
C16	C21	1.509908
C16	H27	1.093039
C17	H30	1.091198
C17	C22	1.507789
C17	H29	1.090281
C18	C20	1.387046
C18	H31	1.081789
C19	C20	1.386343
C19	H32	1.081682
C20	H33	1.081765
C21	H36	1.090449
C21	H35	1.089135
C21	H34	1.089382
C22	H38	1.089562
C22	H39	1.088427
C22	H37	1.090001

Total SCF energy

	Value	Units
Total Energy	-1693.86139273	Eh
Nuclear Repulsion	2234.53991079	Eh
Electronic Energy	-3928.40130352	Eh
One Electron Energy	-6766.95307423	Eh
Two Electron Energy	2838.55177071	Eh
Potential Energy	-3382.31790269	Eh
Kinetic Energy	1688.45650996	Eh
Virial Ratio	2.00320108
Dispersion correction	-0.021032134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.94069	-4.91390	1.02678
y	-10.40022	10.35371	-0.04651
z	1.35362	-0.83119	0.52243
μ [Debye]			2.93066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.86139273	Eh
Final Single Point Energy	-1693.88242486
Nuclear Repulsion	2234.53991079	Eh
Dispersion correction	-0.021032134	Eh

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