Propetamphos_CONF171_gas

Title:	Propetamphos_CONF171_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395048
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_CONF171_gas
S	-1.208268	1.853050	1.291572
P	-2.040778	0.488676	0.241620
O	-1.114831	-0.805111	-0.144766
O	3.341440	-0.175042	0.780741
O	-3.250076	-0.321038	0.919893
O	3.018886	-0.499405	-1.410646
N	-2.651530	1.006291	-1.196627
C	4.759276	-0.037377	0.602007
C	-3.445533	0.196632	-2.109405
C	0.138737	-0.702751	-0.699283
C	5.417033	-1.405625	0.557251
C	5.254212	0.806215	1.760400
C	-4.943767	0.402601	-1.960507
C	1.171459	-0.496901	0.122361
C	2.580395	-0.399656	-0.291757
C	0.135662	-0.880648	-2.175991
C	-3.065969	-0.963480	2.174725
H	4.949923	0.485686	-0.338490
H	-3.192478	-0.850955	-1.945718
H	-3.132211	0.424801	-3.131101
H	-2.762070	2.005752	-1.267688
H	6.496183	-1.295148	0.445671
H	5.057780	-1.996586	-0.283788
H	5.230996	-1.959033	1.478959
H	5.081558	0.310619	2.716598
H	4.759802	1.776986	1.784840
H	6.325908	0.978627	1.661263
H	-5.276068	0.138614	-0.957903
H	-5.222389	1.440567	-2.148653
H	-5.487067	-0.216498	-2.675053
H	0.972984	-0.378042	1.178984
H	-0.391541	-0.047005	-2.645561
H	-0.402867	-1.792925	-2.439182
H	1.138869	-0.929593	-2.581853
H	-4.053323	-1.232633	2.542655
H	-2.465414	-1.868248	2.069929
H	-2.587457	-0.294961	2.892859

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	1.912325
P2	N7	1.646055
P2	O5	1.605644
P2	O3	1.637241
O3	C10	1.374554
O4	C15	1.334126
O4	C8	1.435673
O5	C17	1.421700
O6	C15	1.205876
N7	H21	1.008063
N7	C9	1.455731
C8	H18	1.092921
C8	C12	1.516075
C8	C11	1.518799
C9	H20	1.092746
C9	C13	1.519638
C9	H19	1.090077
C10	C16	1.487388
C10	C14	1.335660
C11	H23	1.088873
C11	H22	1.090514
C11	H24	1.091062
C12	H27	1.089994
C12	H25	1.090752
C12	H26	1.089695
C13	H28	1.088728
C13	H29	1.091056
C13	H30	1.090429
C14	C15	1.471751
C14	H31	1.081652
C16	H32	1.092428
C16	H34	1.083302
C16	H33	1.091573
C17	H37	1.091608
C17	H35	1.087513
C17	H36	1.090987

Total SCF energy

	Value	Units
Total Energy	-1488.51222591	Eh
Nuclear Repulsion	1594.63869358	Eh
Electronic Energy	-3083.15091949	Eh
One Electron Energy	-5214.50048408	Eh
Two Electron Energy	2131.34956459	Eh
Potential Energy	-2972.30292222	Eh
Kinetic Energy	1483.79069630	Eh
Virial Ratio	2.00318207
Dispersion correction	-0.016688432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.98315	-7.80518	-0.82203
y	-6.29077	5.69522	-0.59555
z	-4.09053	3.78909	-0.30144
μ [Debye]			2.69153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51222591	Eh
Final Single Point Energy	-1488.52891434
Nuclear Repulsion	1594.63869358	Eh
Dispersion correction	-0.016688432	Eh

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