Pyridaphenthion_CONF103_water

Title:	Pyridaphenthion_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393393
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_CONF103_water
S	4.244256	0.283355	-0.238448
P	2.364280	0.025470	0.010633
O	1.572195	1.436102	-0.196652
O	1.851361	-0.390467	1.452852
O	1.650171	-1.034508	-0.936500
O	-3.684424	1.989814	-0.865946
N	-1.875777	0.847893	-0.080407
N	-0.560962	0.687431	0.086096
C	-2.648293	-0.274618	0.346566
C	0.231027	1.590871	-0.349055
C	-2.471126	1.927789	-0.700341
C	-0.209424	2.783714	-0.986354
C	-1.535999	2.939598	-1.144557
C	-2.312933	-1.529994	-0.141426
C	-3.681313	-0.118125	1.258869
C	2.329656	-1.587365	2.109626
C	2.026782	-1.233366	-2.317953
C	-3.022042	-2.640938	0.289080
C	-4.388443	-1.235858	1.678679
C	-4.063031	-2.495978	1.195784
C	2.018442	-1.472821	3.577732
C	1.585748	-0.097710	-3.207350
H	0.503332	3.522989	-1.325594
H	-1.946647	3.814735	-1.628654
H	-1.498868	-1.642218	-0.845952
H	-3.923414	0.856977	1.658796
H	1.831128	-2.449790	1.665442
H	3.404705	-1.689579	1.946414
H	3.105841	-1.386103	-2.375692
H	1.537489	-2.162669	-2.602141
H	-2.759448	-3.619950	-0.088531
H	-5.190812	-1.118774	2.394592
H	-4.614809	-3.364127	1.530735
H	2.536050	-0.627899	4.031191
H	0.948351	-1.366805	3.755107
H	2.351928	-2.379899	4.081190
H	0.513177	0.082076	-3.130154
H	2.115411	0.830234	-2.989619
H	1.804929	-0.361567	-4.242391

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	1.913859
P2	O5	1.590775
P2	O3	1.631027
P2	O4	1.586217
O3	C10	1.358643
O4	C16	1.446611
O5	C17	1.445612
O6	C11	1.226118
N7	C11	1.380193
N7	N8	1.334994
N7	C9	1.427977
N8	C10	1.277813
C9	C15	1.387053
C9	C14	1.388010
C10	C12	1.422330
C11	C13	1.447601
C12	H23	1.081495
C12	C13	1.345039
C13	H24	1.081132
C14	H25	1.082429
C14	C18	1.386495
C15	H26	1.081378
C15	C19	1.387660
C16	H28	1.092161
C16	C21	1.505095
C16	H27	1.090691
C17	H29	1.091344
C17	H30	1.088014
C17	C22	1.508394
C18	H31	1.081670
C18	C20	1.388086
C19	C20	1.388158
C19	H32	1.081682
C20	H33	1.081820
C21	H35	1.089861
C21	H36	1.089713
C21	H34	1.089696
C22	H39	1.090399
C22	H37	1.090271
C22	H38	1.090426

Solvation input


CPCM Dielectric	-0.04178689Eh
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	-1693.87667788	Eh
Nuclear Repulsion	2219.28998831	Eh
Electronic Energy	-3913.16666620	Eh
One Electron Energy	-6736.97110978	Eh
Two Electron Energy	2823.80444358	Eh
Potential Energy	-3382.25972160	Eh
Kinetic Energy	1688.38304372	Eh
Virial Ratio	2.00325378
Dispersion correction	-0.019768640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.74295	2.19154	0.44859
y	-12.64026	11.44071	-1.19955
z	1.47984	-1.78120	-0.30137
μ [Debye]			3.34415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.87667788	Eh
Final Single Point Energy	-1693.89644652
CPCM Dielectric	-0.04178689	Eh
Nuclear Repulsion	2219.28998831	Eh
Dispersion correction	-0.019768640	Eh

Report data

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