Pyridaphenthion_CONF99_water

Title:	Pyridaphenthion_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393316
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_CONF99_water
S	1.849897	-1.042914	-1.434236
P	2.356600	-0.239961	0.226840
O	1.147373	0.441067	1.085469
O	3.375067	0.978475	0.186940
O	2.996321	-1.171868	1.341744
O	-3.384910	2.497777	-0.794858
N	-2.089289	0.747495	-0.130383
N	-0.961694	0.228596	0.350911
C	-3.154769	-0.193753	-0.272140
C	0.044460	1.002083	0.519885
C	-2.292678	2.085307	-0.424249
C	0.032056	2.389453	0.216416
C	-1.120172	2.911198	-0.244307
C	-3.758027	-0.379941	-1.507648
C	-3.543154	-0.940389	0.830228
C	4.450694	1.053939	-0.775488
C	2.608639	-2.552721	1.517708
C	-4.761984	-1.328129	-1.635357
C	-4.544215	-1.890437	0.690783
C	-5.156802	-2.083963	-0.539315
C	5.526436	0.025635	-0.529282
C	1.244290	-2.701250	2.144310
H	0.918631	2.990922	0.365770
H	-1.211399	3.961719	-0.483094
H	-3.435676	0.188826	-2.369276
H	-3.066707	-0.785950	1.789346
H	4.035863	0.960345	-1.780594
H	4.842719	2.063113	-0.666614
H	2.659346	-3.063613	0.554248
H	3.380175	-2.972237	2.160370
H	-5.229133	-1.481463	-2.598841
H	-4.847089	-2.476316	1.548154
H	-5.937660	-2.825244	-0.645146
H	5.175722	-0.990716	-0.711677
H	6.352220	0.213822	-1.215994
H	5.916586	0.085908	0.486473
H	1.170395	-2.150648	3.082328
H	0.444083	-2.373775	1.480299
H	1.075381	-3.756438	2.361894

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	1.913284
P2	O4	1.588538
P2	O3	1.631954
P2	O5	1.587673
O3	C10	1.360530
O4	C16	1.445315
O5	C17	1.444997
O6	C11	1.224930
N7	C9	1.428737
N7	N8	1.331304
N7	C11	1.384726
N8	C10	1.280305
C9	C15	1.386911
C9	C14	1.387468
C10	C12	1.420226
C11	C13	1.445422
C12	C13	1.346147
C12	H23	1.081706
C13	H24	1.081173
C14	C18	1.386831
C14	H25	1.081577
C15	H26	1.082017
C15	C19	1.387141
C16	C21	1.508392
C16	H28	1.088104
C16	H27	1.091367
C17	C22	1.508688
C17	H30	1.088244
C17	H29	1.091713
C18	C20	1.388695
C18	H31	1.081684
C19	C20	1.387752
C19	H32	1.081699
C20	H33	1.081867
C21	H36	1.089774
C21	H35	1.090370
C21	H34	1.090522
C22	H38	1.090175
C22	H37	1.090184
C22	H39	1.090548

Solvation input


CPCM Dielectric	-0.03944449Eh
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	-1693.87602686	Eh
Nuclear Repulsion	2181.23991777	Eh
Electronic Energy	-3875.11594463	Eh
One Electron Energy	-6661.39846737	Eh
Two Electron Energy	2786.28252274	Eh
Potential Energy	-3382.26823308	Eh
Kinetic Energy	1688.39220623	Eh
Virial Ratio	2.00324795
Dispersion correction	-0.018787859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.60310	-7.29179	2.31131
y	-10.15406	9.61902	-0.53505
z	3.17124	-2.33819	0.83305
μ [Debye]			6.39119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87602686	Eh
Final Single Point Energy	-1693.89481472
CPCM Dielectric	-0.03944449	Eh
Nuclear Repulsion	2181.23991777	Eh
Dispersion correction	-0.018787859	Eh

Report data

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