Pyridaphenthion_CONF10_gas

Title:	Pyridaphenthion_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393509
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_CONF10_gas
S	1.298814	-1.671548	1.408095
P	2.104141	-0.206765	0.475187
O	1.493845	1.277065	0.851689
O	2.113929	-0.209571	-1.106340
O	3.632196	0.102747	0.772290
O	-3.686465	2.347619	0.268964
N	-1.843041	1.062441	-0.159149
N	-0.542832	0.796585	-0.011127
C	-2.556997	0.053381	-0.867568
C	0.184443	1.565256	0.703265
C	-2.500730	2.149523	0.416093
C	-0.316591	2.727655	1.359594
C	-1.622537	3.001723	1.207065
C	-2.294037	-1.276299	-0.560802
C	-3.474712	0.380975	-1.855252
C	1.402478	-1.173314	-1.899688
C	4.212611	-0.125170	2.065392
C	-2.950428	-2.281237	-1.251857
C	-4.128314	-0.634478	-2.536102
C	-3.871972	-1.964083	-2.238799
C	2.247481	-2.398640	-2.156025
C	4.993695	-1.417810	2.074025
H	0.342784	3.347185	1.952394
H	-2.085997	3.856996	1.678437
H	-1.574064	-1.521269	0.210156
H	-3.679038	1.411894	-2.100700
H	0.460552	-1.434956	-1.416936
H	1.165450	-0.653273	-2.826700
H	4.858422	0.731802	2.255274
H	3.441937	-0.140711	2.839597
H	-2.745113	-3.315072	-1.008233
H	-4.842988	-0.379255	-3.306878
H	-4.388436	-2.749773	-2.773907
H	3.194985	-2.138809	-2.626927
H	2.451548	-2.936283	-1.230554
H	1.713489	-3.075099	-2.823938
H	5.763049	-1.420084	1.302939
H	5.483197	-1.545326	3.039836
H	4.334669	-2.270130	1.915061

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	1.914277
P2	O5	1.587142
P2	O4	1.581560
P2	O3	1.648019
O3	C10	1.348932
O4	C16	1.436790
O5	C17	1.435598
O6	C11	1.211138
N7	C11	1.394706
N7	N8	1.335340
N7	C9	1.424708
N8	C10	1.276769
C9	C15	1.387458
C9	C14	1.389713
C10	C12	1.425824
C11	C13	1.457088
C12	H23	1.081668
C12	C13	1.343084
C13	H24	1.080962
C14	C18	1.385029
C14	H25	1.082935
C15	H26	1.079253
C15	C19	1.386325
C16	H28	1.089025
C16	C21	1.510352
C16	H27	1.090289
C17	C22	1.510326
C17	H29	1.089738
C17	H30	1.092508
C18	H31	1.081814
C18	C20	1.387042
C19	C20	1.386344
C19	H32	1.081662
C20	H33	1.081843
C21	H35	1.089587
C21	H34	1.089507
C21	H36	1.090345
C22	H38	1.090258
C22	H39	1.089052
C22	H37	1.089259

Total SCF energy

	Value	Units
Total Energy	-1693.86097376	Eh
Nuclear Repulsion	2225.11667592	Eh
Electronic Energy	-3918.97764968	Eh
One Electron Energy	-6748.20334236	Eh
Two Electron Energy	2829.22569267	Eh
Potential Energy	-3382.31857097	Eh
Kinetic Energy	1688.45759721	Eh
Virial Ratio	2.00320018
Dispersion correction	-0.019987051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.44624	-9.17961	1.26662
y	-12.66901	12.68469	0.01568
z	-5.00727	4.89910	-0.10817
μ [Debye]			3.23147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.86097376	Eh
Final Single Point Energy	-1693.88096081
Nuclear Repulsion	2225.11667592	Eh
Dispersion correction	-0.019987051	Eh

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