Pyridaphenthion_CONF42_gas

Title:	Pyridaphenthion_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393488
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_CONF42_gas
S	1.404399	-1.495601	1.786368
P	2.107280	-0.206189	0.564444
O	1.488483	1.305198	0.669305
O	2.041294	-0.573592	-0.983589
O	3.612018	0.270610	0.750208
O	-3.732300	2.256807	0.283719
N	-1.892491	0.973445	-0.144114
N	-0.580272	0.733791	-0.066397
C	-2.616791	0.016575	-0.911664
C	0.166498	1.553314	0.568633
C	-2.539523	2.083332	0.397950
C	-0.321915	2.741259	1.188174
C	-1.638084	2.990496	1.094328
C	-3.735862	-0.611708	-0.386687
C	-2.167669	-0.293460	-2.186952
C	1.207983	-1.616143	-1.514019
C	4.642692	-0.694173	1.005370
C	-4.399398	-1.562153	-1.145915
C	-2.833798	-1.249391	-2.936447
C	-3.951954	-1.885007	-2.418251
C	1.970162	-2.916151	-1.616377
C	4.998956	-0.721332	2.472904
H	0.360455	3.400558	1.707285
H	-2.086449	3.871805	1.530915
H	-4.085271	-0.371534	0.606592
H	-1.298748	0.211566	-2.587330
H	0.311041	-1.733903	-0.905869
H	0.898377	-1.263115	-2.497576
H	4.340249	-1.689651	0.667888
H	5.492062	-0.387258	0.395320
H	-5.270649	-2.055055	-0.736248
H	-2.482892	-1.489568	-3.931244
H	-4.474313	-2.628737	-3.004840
H	2.240522	-3.289231	-0.628908
H	1.343526	-3.669259	-2.095017
H	2.875268	-2.804171	-2.213146
H	5.305038	0.263897	2.822909
H	4.154182	-1.058143	3.071841
H	5.828213	-1.410093	2.636942

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	1.910425
P2	O5	1.589365
P2	O3	1.636520
P2	O4	1.592402
O3	C10	1.348829
O4	C16	1.436202
O5	C17	1.434644
O6	C11	1.210727
N7	C9	1.424550
N7	C11	1.394393
N7	N8	1.336186
N8	C10	1.277711
C9	C15	1.387152
C9	C14	1.386600
C10	C12	1.426041
C11	C13	1.456187
C12	C13	1.342843
C12	H23	1.081564
C13	H24	1.080900
C14	H25	1.079988
C14	C18	1.385660
C15	C19	1.385379
C15	H26	1.081840
C16	H27	1.090054
C16	C21	1.510435
C16	H28	1.089894
C17	C22	1.510403
C17	H30	1.089857
C17	H29	1.093774
C18	H31	1.081600
C18	C20	1.386824
C19	H32	1.081869
C19	C20	1.386653
C20	H33	1.081702
C21	H36	1.089903
C21	H35	1.090386
C21	H34	1.089669
C22	H38	1.088949
C22	H37	1.089434
C22	H39	1.090398

Total SCF energy

	Value	Units
Total Energy	-1693.85903525	Eh
Nuclear Repulsion	2215.85520273	Eh
Electronic Energy	-3909.71423798	Eh
One Electron Energy	-6729.62439894	Eh
Two Electron Energy	2819.91016096	Eh
Potential Energy	-3382.31707182	Eh
Kinetic Energy	1688.45803657	Eh
Virial Ratio	2.00319878
Dispersion correction	-0.020019012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.33229	-9.12464	1.20765
y	-13.91149	13.54089	-0.37060
z	-5.44920	4.93259	-0.51660
μ [Debye]			3.46902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.85903525	Eh
Final Single Point Energy	-1693.87905426
Nuclear Repulsion	2215.85520273	Eh
Dispersion correction	-0.020019012	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License