Pyridaphenthion_CONF1_gas

Title:	Pyridaphenthion_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393510
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_CONF1_gas
S	1.875764	-1.004622	-1.541613
P	2.231172	-0.245478	0.179546
O	1.638248	1.271647	0.421160
O	3.745636	0.056339	0.547831
O	1.767443	-1.026609	1.476538
O	-3.531773	2.425143	-0.066223
N	-1.827293	0.909963	0.136922
N	-0.527483	0.623161	0.259218
C	-2.650530	-0.236021	-0.061786
C	0.327916	1.568969	0.314006
C	-2.348630	2.202385	0.066763
C	-0.026548	2.949617	0.271627
C	-1.331903	3.242155	0.158947
C	-2.184381	-1.242039	-0.900440
C	-3.878956	-0.362538	0.572478
C	4.749845	0.304304	-0.442944
C	0.897013	-2.171510	1.442200
C	-2.951001	-2.377795	-1.100885
C	-4.637768	-1.503242	0.359524
C	-4.181813	-2.511172	-0.475729
C	4.628368	1.673654	-1.072547
C	1.689049	-3.452451	1.331872
H	0.739539	3.711039	0.329156
H	-1.687809	4.261742	0.111587
H	-1.223767	-1.138462	-1.389336
H	-4.246355	0.410989	1.228801
H	5.693427	0.205048	0.091824
H	4.709058	-0.475904	-1.206436
H	0.337177	-2.128162	2.375358
H	0.182814	-2.077277	0.623509
H	-2.585304	-3.155336	-1.758286
H	-5.594801	-1.600078	0.854477
H	-4.783264	-3.395639	-0.638848
H	5.485052	1.846513	-1.724414
H	3.729187	1.756405	-1.682685
H	4.615082	2.459962	-0.318868
H	2.208109	-3.512112	0.375925
H	2.420756	-3.540602	2.134866
H	1.012238	-4.304984	1.397886

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	1.914420
P2	O4	1.587554
P2	O3	1.646695
P2	O5	1.583477
O3	C10	1.347907
O4	C16	1.432326
O5	C17	1.438619
O6	C11	1.211253
N7	N8	1.336682
N7	C11	1.395374
N7	C9	1.424950
N8	C10	1.276425
C9	C15	1.388282
C9	C14	1.390219
C10	C12	1.426054
C11	C13	1.457173
C12	C13	1.342470
C12	H23	1.081648
C13	H24	1.080958
C14	H25	1.082833
C14	C18	1.384856
C15	H26	1.078928
C15	C19	1.386489
C16	C21	1.512044
C16	H27	1.089117
C16	H28	1.092386
C17	H29	1.089073
C17	C22	1.510067
C17	H30	1.090511
C18	H31	1.081887
C18	C20	1.386906
C19	C20	1.386169
C19	H32	1.081789
C20	H33	1.081958
C21	H36	1.089261
C21	H35	1.089790
C21	H34	1.090284
C22	H39	1.090524
C22	H37	1.089411
C22	H38	1.089938

Total SCF energy

	Value	Units
Total Energy	-1693.86134394	Eh
Nuclear Repulsion	2229.22070564	Eh
Electronic Energy	-3923.08204957	Eh
One Electron Energy	-6756.38056577	Eh
Two Electron Energy	2833.29851619	Eh
Potential Energy	-3382.30459613	Eh
Kinetic Energy	1688.44325219	Eh
Virial Ratio	2.00320893
Dispersion correction	-0.020108857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.33181	-6.17805	1.15376
y	-9.34312	9.27405	-0.06907
z	0.40464	0.06342	0.46805
μ [Debye]			3.16963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.86134394	Eh
Final Single Point Energy	-1693.88145279
Nuclear Repulsion	2229.22070564	Eh
Dispersion correction	-0.020108857	Eh

Report data

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