Pyridaphenthion_CONF118_water

Title:	Pyridaphenthion_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393385
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_CONF118_water
S	1.257273	-1.675406	1.586555
P	2.115478	-0.215125	0.693666
O	1.438077	1.261447	0.834184
O	2.320834	-0.357178	-0.875992
O	3.522320	0.268956	1.257412
O	-3.753031	2.277413	0.242739
N	-1.899042	1.025419	-0.162297
N	-0.595600	0.760571	-0.046698
C	-2.619309	0.120381	-1.001390
C	0.115523	1.519549	0.697783
C	-2.555755	2.085109	0.426738
C	-0.398524	2.646784	1.396110
C	-1.708792	2.915764	1.254684
C	-3.571461	-0.720285	-0.444873
C	-2.340713	0.084759	-2.358459
C	2.167856	-1.590128	-1.617431
C	4.593408	-0.685763	1.447917
C	-4.256539	-1.605472	-1.263668
C	-3.023217	-0.811027	-3.168926
C	-3.984726	-1.651411	-2.624915
C	0.806239	-1.686014	-2.254549
C	4.750001	-1.022010	2.908214
H	0.252578	3.254096	2.010161
H	-2.169133	3.758395	1.751422
H	-3.769896	-0.693782	0.618596
H	-1.594433	0.745352	-2.780127
H	2.954432	-1.566201	-2.369921
H	2.355421	-2.442748	-0.963876
H	4.420251	-1.588113	0.856807
H	5.487596	-0.206035	1.053403
H	-5.000696	-2.263072	-0.834811
H	-2.806787	-0.844920	-4.228209
H	-4.520164	-2.344351	-3.260256
H	0.016783	-1.767673	-1.509108
H	0.600633	-0.826189	-2.892074
H	0.773193	-2.579605	-2.878525
H	5.599216	-1.694581	3.030650
H	4.941372	-0.130050	3.504708
H	3.864854	-1.522690	3.299566

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	1.914729
P2	O4	1.589395
P2	O3	1.630608
P2	O5	1.591021
O3	C10	1.354390
O4	C16	1.446824
O5	C17	1.447415
O6	C11	1.226502
N7	C9	1.428970
N7	N8	1.335091
N7	C11	1.378832
N8	C10	1.279060
C9	C15	1.385829
C9	C14	1.386731
C10	C12	1.422169
C11	C13	1.446661
C12	C13	1.345048
C12	H23	1.081582
C13	H24	1.081059
C14	H25	1.082148
C14	C18	1.386836
C15	H26	1.082183
C15	C19	1.387480
C16	H28	1.090539
C16	H27	1.088814
C16	C21	1.506358
C17	C22	1.506669
C17	H30	1.088739
C17	H29	1.092534
C18	H31	1.081723
C18	C20	1.388879
C19	H32	1.081698
C19	C20	1.388054
C20	H33	1.081905
C21	H36	1.090387
C21	H35	1.089959
C21	H34	1.088849
C22	H38	1.089964
C22	H37	1.090187
C22	H39	1.089643

Solvation input


CPCM Dielectric	-0.04125249Eh
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	-1693.87425332	Eh
Nuclear Repulsion	2211.53704369	Eh
Electronic Energy	-3905.41129701	Eh
One Electron Energy	-6722.16922154	Eh
Two Electron Energy	2816.75792453	Eh
Potential Energy	-3382.27184797	Eh
Kinetic Energy	1688.39759465	Eh
Virial Ratio	2.00324370
Dispersion correction	-0.020326842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.06083	-6.53174	2.52909
y	-11.72363	11.05645	-0.66718
z	-6.23778	5.52364	-0.71414
μ [Debye]			6.89170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87425332	Eh
Final Single Point Energy	-1693.89458016
CPCM Dielectric	-0.04125249	Eh
Nuclear Repulsion	2211.53704369	Eh
Dispersion correction	-0.020326842	Eh

Report data

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