Pyridaphenthion_CONF70_water

Title:	Pyridaphenthion_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393332
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_CONF70_water
S	1.653976	-0.456714	-1.988052
P	2.079063	-0.314717	-0.126705
O	1.427254	0.980614	0.651330
O	3.600449	-0.075171	0.257879
O	1.660029	-1.578629	0.726485
O	-3.677019	2.357322	0.038385
N	-2.023505	0.794523	0.153412
N	-0.743825	0.436630	0.288778
C	-2.888900	-0.275448	-0.225996
C	0.127028	1.341759	0.532288
C	-2.498128	2.088467	0.241108
C	-0.192170	2.717041	0.702236
C	-1.483800	3.067861	0.566894
C	-4.028772	-0.557458	0.512796
C	-2.548656	-1.042792	-1.331009
C	4.562246	0.532661	-0.636947
C	1.451650	-1.626300	2.160533
C	-4.836108	-1.619748	0.133015
C	-3.358574	-2.106779	-1.697838
C	-4.504474	-2.395485	-0.969627
C	5.394525	-0.527523	-1.308959
C	2.697177	-1.368785	2.970785
H	0.582089	3.438178	0.925965
H	-1.802853	4.095845	0.668903
H	-4.279481	0.026443	1.387771
H	-1.652527	-0.818117	-1.895502
H	4.052917	1.159545	-1.369902
H	5.172810	1.179837	-0.009942
H	0.654157	-0.933049	2.430822
H	1.084333	-2.635340	2.334944
H	-5.723165	-1.845208	0.709556
H	-3.092101	-2.707831	-2.556830
H	-5.136268	-3.224815	-1.258411
H	4.786330	-1.164893	-1.950432
H	6.150676	-0.048722	-1.931539
H	5.909022	-1.153155	-0.579704
H	2.472937	-1.596521	4.013447
H	3.521172	-2.010687	2.661078
H	3.019520	-0.329433	2.927452

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	1.914543
P2	O4	1.587420
P2	O3	1.645623
P2	O5	1.581454
O3	C10	1.354690
O4	C16	1.447490
O5	C17	1.449892
O6	C11	1.226036
N7	C9	1.427479
N7	N8	1.335662
N7	C11	1.381032
N8	C10	1.279430
C9	C14	1.387318
C9	C15	1.387673
C10	C12	1.422030
C11	C13	1.447139
C12	H23	1.081467
C12	C13	1.345251
C13	H24	1.081181
C14	C18	1.387258
C14	H25	1.081377
C15	H26	1.082672
C15	C19	1.386578
C16	C21	1.506081
C16	H27	1.090698
C16	H28	1.088467
C17	H30	1.087889
C17	C22	1.508032
C17	H29	1.090710
C18	C20	1.388369
C18	H31	1.081712
C19	H32	1.081729
C19	C20	1.388067
C20	H33	1.081826
C21	H35	1.090239
C21	H34	1.089784
C21	H36	1.089925
C22	H38	1.089461
C22	H37	1.090546
C22	H39	1.089052

Solvation input


CPCM Dielectric	-0.04141804Eh
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	-1693.87438299	Eh
Nuclear Repulsion	2203.95715864	Eh
Electronic Energy	-3897.83154162	Eh
One Electron Energy	-6706.83133892	Eh
Two Electron Energy	2808.99979730	Eh
Potential Energy	-3382.25209031	Eh
Kinetic Energy	1688.37770732	Eh
Virial Ratio	2.00325560
Dispersion correction	-0.019322498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.99312	-10.64531	2.34781
y	-7.26288	7.53412	0.27124
z	6.67214	-4.66384	2.00830
μ [Debye]			7.88328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87438299	Eh
Final Single Point Energy	-1693.89370548
CPCM Dielectric	-0.04141804	Eh
Nuclear Repulsion	2203.95715864	Eh
Dispersion correction	-0.019322498	Eh

Report data

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