Propetamphos_CONF92_gas

Title:	Propetamphos_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394913
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_CONF92_gas
S	-1.516812	1.151540	1.535631
P	-2.070400	0.047170	0.071631
O	-1.028329	-0.156939	-1.162405
O	3.270805	0.246259	0.441331
O	-2.335334	-1.506025	0.399175
O	3.005161	-1.682121	-0.664195
N	-3.449049	0.551715	-0.686570
C	4.645007	-0.045481	0.735556
C	-3.848788	1.951501	-0.752724
C	0.197294	-0.778786	-1.049045
C	4.984533	0.741964	1.985996
C	5.527707	0.329571	-0.442305
C	-3.043084	2.781947	-1.737932
C	1.185735	-0.132158	-0.424924
C	2.557736	-0.639667	-0.255895
C	0.215562	-2.104966	-1.720113
C	-3.085014	-1.850371	1.557145
H	4.747588	-1.115003	0.936518
H	-3.761632	2.368685	0.249828
H	-4.909295	1.971612	-1.008687
H	-3.725331	-0.000793	-1.487092
H	6.014627	0.543532	2.282010
H	4.337892	0.464612	2.818071
H	4.884466	1.815146	1.818912
H	5.431833	1.389857	-0.680724
H	5.282877	-0.251796	-1.329691
H	6.572705	0.135383	-0.198322
H	-1.995199	2.826083	-1.441244
H	-3.091579	2.368071	-2.745998
H	-3.421347	3.803648	-1.778785
H	0.979031	0.840584	0.001021
H	1.202648	-2.550868	-1.712486
H	-0.120605	-2.000681	-2.753532
H	-0.483522	-2.779017	-1.221851
H	-3.119329	-2.936471	1.599634
H	-2.610827	-1.466282	2.460916
H	-4.103791	-1.462246	1.498938

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	1.915565
P2	N7	1.652304
P2	O5	1.609313
P2	O3	1.628010
O3	C10	1.379020
O4	C8	1.435309
O4	C15	1.333963
O5	C17	1.421791
O6	C15	1.205657
N7	C9	1.457247
N7	H21	1.011154
C8	H18	1.093063
C8	C12	1.518940
C8	C11	1.516228
C9	H20	1.091145
C9	H19	1.089380
C9	C13	1.519682
C10	C16	1.486412
C10	C14	1.335916
C11	H24	1.090711
C11	H22	1.089997
C11	H23	1.089687
C12	H27	1.090531
C12	H25	1.090982
C12	H26	1.088753
C13	H28	1.089970
C13	H30	1.090241
C13	H29	1.090799
C14	C15	1.472591
C14	H31	1.081842
C16	H33	1.091714
C16	H32	1.083155
C16	H34	1.091480
C17	H36	1.090495
C17	H37	1.091758
C17	H35	1.087472

Total SCF energy

	Value	Units
Total Energy	-1488.51164006	Eh
Nuclear Repulsion	1598.66155555	Eh
Electronic Energy	-3087.17319562	Eh
One Electron Energy	-5222.68563391	Eh
Two Electron Energy	2135.51243830	Eh
Potential Energy	-2972.30773346	Eh
Kinetic Energy	1483.79609339	Eh
Virial Ratio	2.00317803
Dispersion correction	-0.016024109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.15560	-10.16430	-1.00870
y	3.37345	-3.47456	-0.10111
z	-2.53005	2.09052	-0.43952
μ [Debye]			2.80851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51164006	Eh
Final Single Point Energy	-1488.52766417
Nuclear Repulsion	1598.66155555	Eh
Dispersion correction	-0.016024109	Eh

Report data

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