Propetamphos_CONF63_gas

Title:	Propetamphos_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394940
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF63_gas
S	-1.678478	-0.451102	2.440895
P	-2.088153	-0.326719	0.577087
O	-1.271371	-1.289074	-0.459122
O	2.934324	0.494890	0.381339
O	-3.510869	-0.885912	0.087519
O	3.000637	-1.098961	-1.187489
N	-1.961556	1.208441	-0.005031
C	4.344623	0.733746	0.265719
C	-2.187801	1.636907	-1.374995
C	0.055583	-1.280781	-0.752717
C	4.775716	1.358806	1.577920
C	4.635702	1.631526	-0.924154
C	-0.938711	2.203231	-2.028473
C	0.939296	-0.516195	-0.094223
C	2.376941	-0.443882	-0.389526
C	0.316033	-2.217599	-1.880601
C	-4.671760	-0.525807	0.821418
H	4.858076	-0.221681	0.129556
H	-2.989528	2.380348	-1.392109
H	-2.556788	0.784685	-1.946125
H	-1.604498	1.893953	0.640743
H	5.849565	1.545325	1.564348
H	4.560747	0.702689	2.420938
H	4.273020	2.311609	1.749508
H	4.115611	2.586213	-0.830316
H	4.343234	1.163912	-1.862690
H	5.705076	1.838557	-0.978235
H	-0.562985	3.068334	-1.479974
H	-0.142181	1.461518	-2.066700
H	-1.154478	2.529615	-3.046073
H	0.612083	0.097518	0.733832
H	-0.010619	-3.221296	-1.602835
H	1.364244	-2.250514	-2.148810
H	-0.270388	-1.922121	-2.752634
H	-4.844791	0.552603	0.797554
H	-5.511089	-1.028066	0.346668
H	-4.597951	-0.848033	1.861071

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	1.912351
P2	O3	1.633092
P2	O5	1.605146
P2	N7	1.646695
O3	C10	1.359071
O4	C15	1.336489
O4	C8	1.435048
O5	C17	1.419842
O6	C15	1.206180
N7	H21	1.007195
N7	C9	1.453125
C8	C11	1.516052
C8	C12	1.518728
C8	H18	1.093167
C9	H20	1.090240
C9	H19	1.093510
C9	C13	1.519204
C10	C16	1.489156
C10	C14	1.341326
C11	H23	1.089670
C11	H22	1.090012
C11	H24	1.090862
C12	H27	1.090572
C12	H25	1.091205
C12	H26	1.088600
C13	H28	1.091066
C13	H30	1.090226
C13	H29	1.089064
C14	C15	1.469441
C14	H31	1.081382
C16	H32	1.091450
C16	H33	1.082481
C16	H34	1.091622
C17	H37	1.090943
C17	H35	1.092464
C17	H36	1.087256

Total SCF energy

	Value	Units
Total Energy	-1488.51234206	Eh
Nuclear Repulsion	1618.92689281	Eh
Electronic Energy	-3107.43923487	Eh
One Electron Energy	-5262.76180188	Eh
Two Electron Energy	2155.32256701	Eh
Potential Energy	-2972.31175378	Eh
Kinetic Energy	1483.79941172	Eh
Virial Ratio	2.00317626
Dispersion correction	-0.017242691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.65896	-13.36002	-0.70105
y	13.34929	-12.03239	1.31690
z	-10.48436	9.69950	-0.78485
μ [Debye]			4.28481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51234206	Eh
Final Single Point Energy	-1488.52958475
Nuclear Repulsion	1618.92689281	Eh
Dispersion correction	-0.017242691	Eh

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