Pyridaphenthion_CONF7_gas

Title:	Pyridaphenthion_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393482
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_CONF7_gas
S	1.467506	-1.696203	1.579050
P	2.215859	-0.292711	0.520115
O	1.560797	1.194791	0.771000
O	2.198531	-0.418238	-1.060671
O	3.737604	0.090556	0.772209
O	-3.655370	2.149605	0.330201
N	-1.804047	0.889176	-0.125790
N	-0.490800	0.654104	-0.041858
C	-2.513146	-0.020930	-0.961670
C	0.238048	1.435394	0.659565
C	-2.466254	1.964994	0.466141
C	-0.271676	2.574094	1.350642
C	-1.586674	2.823667	1.246112
C	-2.027890	-0.278980	-2.235752
C	-3.662192	-0.650310	-0.505384
C	1.538230	-1.489258	-1.752778
C	4.406848	-0.199165	2.005379
C	-2.691907	-1.178133	-3.054568
C	-4.322833	-1.542933	-1.333820
C	-3.843209	-1.808912	-2.607773
C	2.457717	-2.674703	-1.930649
C	4.000864	0.732261	3.125294
H	0.395188	3.199210	1.929115
H	-2.050018	3.670720	1.732132
H	-1.134540	0.223300	-2.582408
H	-4.039258	-0.453982	0.487407
H	0.625108	-1.771230	-1.225867
H	1.250639	-1.067031	-2.715494
H	4.221848	-1.238766	2.285513
H	5.466468	-0.094011	1.775708
H	-2.314368	-1.375782	-4.049110
H	-5.218726	-2.033574	-0.977642
H	-4.365327	-2.505728	-3.249677
H	3.378829	-2.391634	-2.439929
H	2.711003	-3.123109	-0.970175
H	1.959337	-3.436122	-2.531962
H	4.606709	0.520317	4.006550
H	4.153941	1.775940	2.853626
H	2.956862	0.590808	3.403940

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	1.910802
P2	O4	1.585857
P2	O5	1.589388
P2	O3	1.644601
O3	C10	1.349064
O4	C16	1.435999
O5	C17	1.432667
O6	C11	1.211015
N7	C9	1.424714
N7	C11	1.395093
N7	N8	1.336758
N8	C10	1.278134
C9	C14	1.387569
C9	C15	1.387308
C10	C12	1.426199
C11	C13	1.455794
C12	H23	1.081716
C12	C13	1.342547
C13	H24	1.080926
C14	C18	1.385588
C14	H25	1.081910
C15	H26	1.079980
C15	C19	1.385471
C16	H27	1.091300
C16	C21	1.510753
C16	H28	1.089865
C17	C22	1.512146
C17	H30	1.089312
C17	H29	1.092461
C18	H31	1.081996
C18	C20	1.386724
C19	H32	1.081765
C19	C20	1.386990
C20	H33	1.081758
C21	H34	1.089927
C21	H36	1.090742
C21	H35	1.089831
C22	H38	1.089267
C22	H39	1.089767
C22	H37	1.090220

Total SCF energy

	Value	Units
Total Energy	-1693.85941407	Eh
Nuclear Repulsion	2219.39866176	Eh
Electronic Energy	-3913.25807583	Eh
One Electron Energy	-6736.78539331	Eh
Two Electron Energy	2823.52731748	Eh
Potential Energy	-3382.30116221	Eh
Kinetic Energy	1688.44174814	Eh
Virial Ratio	2.00320868
Dispersion correction	-0.019805790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.57515	-7.39260	1.18255
y	-8.25239	8.21732	-0.03507
z	-3.01289	2.95104	-0.06185
μ [Debye]			3.01123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.85941407	Eh
Final Single Point Energy	-1693.87921986
Nuclear Repulsion	2219.39866176	Eh
Dispersion correction	-0.019805790	Eh

Report data

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