Pyridaphenthion_CONF67_water

Title:	Pyridaphenthion_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393336
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_CONF67_water
S	1.674229	-0.357136	-2.064412
P	2.069655	-0.086583	-0.212234
O	1.402384	1.227586	0.502371
O	3.562481	0.311208	0.167724
O	1.645555	-1.322036	0.686253
O	-3.787021	2.329628	0.130006
N	-2.051226	0.853681	0.157806
N	-0.749156	0.562464	0.231575
C	-2.874341	-0.256348	-0.197234
C	0.080451	1.511107	0.449844
C	-2.588784	2.121143	0.280376
C	-0.302407	2.865373	0.653496
C	-1.614577	3.149474	0.579160
C	-2.534391	-1.004978	-1.315711
C	-3.974793	-0.594199	0.577772
C	4.691512	-0.084572	-0.641672
C	1.646183	-1.345304	2.133603
C	-3.307079	-2.103017	-1.662427
C	-4.745564	-1.689688	0.217734
C	-4.416312	-2.443971	-0.900794
C	5.001905	-1.556775	-0.528648
C	2.962714	-1.825612	2.691155
H	0.444414	3.621501	0.854487
H	-1.983127	4.157409	0.710824
H	-1.666976	-0.736349	-1.905565
H	-4.222086	-0.026063	1.464133
H	4.503626	0.198726	-1.678359
H	5.518762	0.518791	-0.273329
H	1.386006	-0.363116	2.531185
H	0.841814	-2.029236	2.398309
H	-3.041715	-2.688734	-2.532463
H	-5.602739	-1.957793	0.820706
H	-5.020019	-3.298931	-1.174683
H	5.895251	-1.771571	-1.115949
H	5.200238	-1.850593	0.501608
H	4.195765	-2.177762	-0.921382
H	2.860029	-1.941342	3.770480
H	3.241984	-2.794518	2.277835
H	3.770508	-1.118618	2.511045

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	1.913145
P2	O5	1.585397
P2	O4	1.590954
P2	O3	1.637972
O3	C10	1.353015
O4	C16	1.444463
O5	C17	1.447537
O6	C11	1.225500
N7	C9	1.426792
N7	N8	1.336277
N7	C11	1.382191
N8	C10	1.278989
C9	C15	1.387722
C9	C14	1.388166
C10	C12	1.422002
C11	C13	1.447693
C12	H23	1.081605
C12	C13	1.344630
C13	H24	1.081248
C14	H25	1.082819
C14	C18	1.386704
C15	C19	1.387015
C15	H26	1.081466
C16	H28	1.088148
C16	H27	1.090999
C16	C21	1.508807
C17	C22	1.508249
C17	H30	1.088504
C17	H29	1.091081
C18	H31	1.081871
C18	C20	1.388068
C19	C20	1.388688
C19	H32	1.081760
C20	H33	1.081866
C21	H35	1.089538
C21	H36	1.090746
C21	H34	1.090471
C22	H38	1.089772
C22	H37	1.090358
C22	H39	1.088490

Solvation input


CPCM Dielectric	-0.04175634Eh
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	-1693.87527603	Eh
Nuclear Repulsion	2206.18994242	Eh
Electronic Energy	-3900.06521845	Eh
One Electron Energy	-6711.29468612	Eh
Two Electron Energy	2811.22946767	Eh
Potential Energy	-3382.26918220	Eh
Kinetic Energy	1688.39390617	Eh
Virial Ratio	2.00324650
Dispersion correction	-0.019804354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.60354	-11.02367	2.57988
y	-12.93071	12.63458	-0.29613
z	8.32039	-6.27121	2.04919
μ [Debye]			8.40818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87527603	Eh
Final Single Point Energy	-1693.89508038
CPCM Dielectric	-0.04175634	Eh
Nuclear Repulsion	2206.18994242	Eh
Dispersion correction	-0.019804354	Eh

Report data

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