Pyridaphenthion_CONF18_water

Title:	Pyridaphenthion_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393376
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_CONF18_water
S	1.257218	-1.641732	1.542112
P	2.101363	-0.214729	0.581278
O	1.496124	1.287169	0.819470
O	2.103454	-0.257169	-1.005254
O	3.612400	0.105232	0.948659
O	-3.685846	2.389838	0.298008
N	-1.852636	1.118245	-0.158331
N	-0.557413	0.824085	-0.028279
C	-2.598511	0.132164	-0.872231
C	0.185218	1.595699	0.669667
C	-2.479724	2.204157	0.417254
C	-0.285254	2.778396	1.303044
C	-1.590934	3.069541	1.163333
C	-2.529042	-1.186734	-0.445768
C	-3.346275	0.481869	-1.986818
C	2.197841	-1.498552	-1.742313
C	4.328848	-0.523125	2.035719
C	-3.218400	-2.166577	-1.143792
C	-4.037272	-0.505229	-2.674731
C	-3.977559	-1.827471	-2.255371
C	0.836294	-1.960425	-2.194265
C	5.037984	-1.766255	1.564668
H	0.389137	3.403853	1.871838
H	-2.024976	3.945713	1.623813
H	-1.933388	-1.448852	0.419314
H	-3.377110	1.506580	-2.331783
H	2.842460	-1.279535	-2.591276
H	2.693353	-2.262816	-1.140805
H	5.035596	0.228355	2.381698
H	3.644455	-0.744226	2.855107
H	-3.163330	-3.195229	-0.813290
H	-4.618659	-0.237514	-3.546747
H	-4.517469	-2.592682	-2.796912
H	0.327918	-1.195636	-2.780216
H	0.953991	-2.840647	-2.825934
H	0.203398	-2.235616	-1.352320
H	5.618260	-2.181387	2.389176
H	4.332618	-2.529699	1.235638
H	5.725131	-1.548735	0.747336

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	1.916278
P2	O5	1.587632
P2	O4	1.587101
P2	O3	1.636688
O3	C10	1.355030
O4	C16	1.446788
O5	C17	1.445624
O6	C11	1.226143
N7	C11	1.379762
N7	N8	1.334558
N7	C9	1.427704
N8	C10	1.278287
C9	C15	1.386993
C9	C14	1.387872
C10	C12	1.421718
C11	C13	1.447574
C12	C13	1.345022
C12	H23	1.081446
C13	H24	1.080792
C14	C18	1.386558
C14	H25	1.082532
C15	H26	1.081658
C15	C19	1.387467
C16	H27	1.088228
C16	H28	1.091533
C16	C21	1.507116
C17	H29	1.088079
C17	H30	1.090264
C17	C22	1.506697
C18	H31	1.081845
C18	C20	1.388137
C19	C20	1.388435
C19	H32	1.081709
C20	H33	1.081812
C21	H36	1.088650
C21	H35	1.089793
C21	H34	1.089352
C22	H39	1.089733
C22	H37	1.090352
C22	H38	1.090252

Solvation input


CPCM Dielectric	-0.03857337Eh
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	-1693.87475032	Eh
Nuclear Repulsion	2222.03266252	Eh
Electronic Energy	-3915.90741284	Eh
One Electron Energy	-6743.22144020	Eh
Two Electron Energy	2827.31402735	Eh
Potential Energy	-3382.28462587	Eh
Kinetic Energy	1688.40987555	Eh
Virial Ratio	2.00323670
Dispersion correction	-0.020432855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.39844	-6.83460	2.56383
y	-13.73966	13.22534	-0.51432
z	-6.84153	6.58243	-0.25909
μ [Debye]			6.67913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87475032	Eh
Final Single Point Energy	-1693.89518317
CPCM Dielectric	-0.03857337	Eh
Nuclear Repulsion	2222.03266252	Eh
Dispersion correction	-0.020432855	Eh

Report data

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