Pyridaphenthion_CONF21_water

Title:	Pyridaphenthion_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393372
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_CONF21_water
S	1.721732	-1.059544	-1.999500
P	2.199993	-0.326306	-0.299139
O	1.653458	1.194049	0.003183
O	3.750968	-0.061248	-0.146267
O	1.775487	-1.118284	1.012196
O	-3.508145	2.468149	-0.095019
N	-1.826444	0.940760	0.087537
N	-0.533201	0.604107	0.091010
C	-2.715497	-0.175386	0.080115
C	0.345824	1.530573	0.025586
C	-2.307741	2.230279	-0.017663
C	0.027918	2.916271	-0.026332
C	-1.275570	3.245380	-0.038363
C	-3.722523	-0.278598	1.029038
C	-2.532672	-1.166469	-0.874516
C	4.363832	0.557134	1.016042
C	1.010212	-2.343792	0.997594
C	-4.562432	-1.382269	1.008522
C	-3.374153	-2.268605	-0.882332
C	-4.393759	-2.375886	0.053658
C	4.881482	1.926416	0.660397
C	1.905638	-3.547217	0.854896
H	0.813757	3.659024	-0.058552
H	-1.596623	4.276519	-0.087908
H	-3.845017	0.479777	1.790214
H	-1.735895	-1.082248	-1.602472
H	3.662515	0.605228	1.849914
H	5.176080	-0.106722	1.307822
H	0.479364	-2.355661	1.947730
H	0.268575	-2.305943	0.198966
H	-5.347600	-1.466273	1.747840
H	-3.232864	-3.041039	-1.626254
H	-5.051909	-3.234355	0.042754
H	5.397583	2.343961	1.525198
H	5.594532	1.882786	-0.162671
H	4.076505	2.609200	0.390525
H	2.649945	-3.590120	1.649854
H	1.298412	-4.450760	0.915132
H	2.418741	-3.554552	-0.106853

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	1.912485
P2	O5	1.589665
P2	O4	1.580870
P2	O3	1.643648
O3	C10	1.350428
O4	C16	1.452226
O5	C17	1.444898
O6	C11	1.226188
N7	C11	1.380425
N7	N8	1.336348
N7	C9	1.426973
N8	C10	1.278790
C9	C14	1.387519
C9	C15	1.388161
C10	C12	1.422645
C11	C13	1.447838
C12	C13	1.344447
C12	H23	1.081787
C13	H24	1.081100
C14	H25	1.081446
C14	C18	1.387068
C15	H26	1.082528
C15	C19	1.386671
C16	H28	1.088847
C16	C21	1.506446
C16	H27	1.090643
C17	H29	1.088439
C17	C22	1.506779
C17	H30	1.090534
C18	C20	1.388341
C18	H31	1.081729
C19	H32	1.081682
C19	C20	1.388230
C20	H33	1.081781
C21	H36	1.089501
C21	H34	1.090222
C21	H35	1.089855
C22	H38	1.090294
C22	H39	1.090087
C22	H37	1.089859

Solvation input


CPCM Dielectric	-0.03960624Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1693.87606722	Eh
Nuclear Repulsion	2216.32809588	Eh
Electronic Energy	-3910.20416310	Eh
One Electron Energy	-6731.18829590	Eh
Two Electron Energy	2820.98413279	Eh
Potential Energy	-3382.26457401	Eh
Kinetic Energy	1688.38850679	Eh
Virial Ratio	2.00325018
Dispersion correction	-0.019954850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.84592	-6.10742	1.73849
y	-8.13306	8.09541	-0.03765
z	9.54666	-7.37289	2.17377
μ [Debye]			7.07563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87606722	Eh
Final Single Point Energy	-1693.89602207
CPCM Dielectric	-0.03960624	Eh
Nuclear Repulsion	2216.32809588	Eh
Dispersion correction	-0.019954850	Eh

Report data

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