Pyridaphenthion_CONF101_water

Title:	Pyridaphenthion_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393395
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_CONF101_water
S	1.055723	-1.479335	1.997965
P	2.000806	-0.147733	0.997468
O	1.386554	1.363581	0.972571
O	2.214859	-0.411234	-0.555437
O	3.414915	0.314162	1.564760
O	-3.648287	2.558916	-0.272460
N	-1.860277	1.156970	-0.295757
N	-0.594835	0.836837	-0.013890
C	-2.573920	0.161915	-1.031695
C	0.106126	1.670056	0.657059
C	-2.485877	2.335580	0.048937
C	-0.379247	2.930526	1.103847
C	-1.649561	3.248077	0.797998
C	-2.219177	-0.094845	-2.346299
C	-3.591788	-0.547294	-0.412611
C	2.193954	-1.718838	-1.170045
C	4.289658	-0.582277	2.279480
C	-2.888306	-1.087141	-3.048458
C	-4.261074	-1.531548	-1.123980
C	-3.910476	-1.802231	-2.440208
C	0.962023	-1.881114	-2.021851
C	4.925507	-1.613498	1.379911
H	0.262875	3.594505	1.666456
H	-2.085769	4.189534	1.101484
H	-1.423847	0.469358	-2.815464
H	-3.850368	-0.343375	0.618240
H	3.102286	-1.782092	-1.766678
H	2.238543	-2.495890	-0.406586
H	5.043864	0.065839	2.721066
H	3.734483	-1.055009	3.091580
H	-2.612717	-1.295472	-4.073516
H	-5.054369	-2.090466	-0.646255
H	-4.432890	-2.572816	-2.991033
H	0.055750	-1.874734	-1.418618
H	0.889909	-1.098605	-2.776527
H	1.014353	-2.839101	-2.538622
H	5.653639	-2.182705	1.957898
H	4.197863	-2.324496	0.986352
H	5.449884	-1.150104	0.544645

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	1.915030
P2	O5	1.592128
P2	O4	1.589580
P2	O3	1.631562
O3	C10	1.353872
O4	C16	1.444994
O5	C17	1.442083
O6	C11	1.226528
N7	N8	1.335394
N7	C9	1.428645
N7	C11	1.378155
N8	C10	1.278973
C9	C14	1.385623
C9	C15	1.386469
C10	C12	1.422670
C11	C13	1.446778
C12	C13	1.344649
C12	H23	1.081535
C13	H24	1.081075
C14	H25	1.082123
C14	C18	1.387592
C15	H26	1.082174
C15	C19	1.386631
C16	H28	1.090260
C16	H27	1.088595
C16	C21	1.506506
C17	H29	1.088062
C17	H30	1.091422
C17	C22	1.508955
C18	H31	1.081709
C18	C20	1.387859
C19	H32	1.081632
C19	C20	1.388756
C20	H33	1.081724
C21	H36	1.089738
C21	H35	1.089521
C21	H34	1.088697
C22	H39	1.089667
C22	H37	1.090065
C22	H38	1.090813

Solvation input


CPCM Dielectric	-0.04171372Eh
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	-1693.87532571	Eh
Nuclear Repulsion	2216.11973723	Eh
Electronic Energy	-3909.99506294	Eh
One Electron Energy	-6731.34230776	Eh
Two Electron Energy	2821.34724481	Eh
Potential Energy	-3382.28144008	Eh
Kinetic Energy	1688.40611436	Eh
Virial Ratio	2.00323927
Dispersion correction	-0.020513220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.10585	-7.51763	2.58823
y	-14.34180	13.49963	-0.84217
z	-8.28081	7.97005	-0.31077
μ [Debye]			6.96320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87532571	Eh
Final Single Point Energy	-1693.89583893
CPCM Dielectric	-0.04171372	Eh
Nuclear Repulsion	2216.11973723	Eh
Dispersion correction	-0.020513220	Eh

Report data

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