Propetamphos_CONF77_gas

Title:	Propetamphos_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394929
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_CONF77_gas
S	-2.373093	-1.626699	0.160141
P	-1.941474	0.154629	-0.395853
O	-0.906852	0.973881	0.556574
O	3.446063	-0.072837	-0.524326
O	-1.169468	0.323770	-1.795654
O	3.024924	-0.515867	1.629468
N	-3.233600	1.173107	-0.545289
C	4.798315	-0.540189	-0.406543
C	-4.404393	1.094151	0.317542
C	0.272868	0.434151	1.025213
C	5.682176	0.535426	0.199273
C	5.237348	-0.923083	-1.806106
C	-4.189828	1.652736	1.714424
C	1.323899	0.394620	0.200792
C	2.658501	-0.114134	0.554123
C	0.167969	0.007954	2.443059
C	-1.590468	-0.429459	-2.925043
H	4.814378	-1.424987	0.235361
H	-4.703543	0.047662	0.371426
H	-5.214053	1.623677	-0.187390
H	-3.013946	2.103243	-0.875699
H	5.374842	0.785247	1.213103
H	5.664362	1.442771	-0.406357
H	6.713757	0.184437	0.244160
H	5.228933	-0.061961	-2.475711
H	4.592799	-1.692914	-2.229725
H	6.253784	-1.315814	-1.780345
H	-5.115565	1.612505	2.288972
H	-3.438193	1.076460	2.253726
H	-3.860253	2.692043	1.684651
H	1.205127	0.756894	-0.811070
H	-0.204542	0.835723	3.049404
H	1.116417	-0.328868	2.842646
H	-0.561642	-0.802150	2.517475
H	-2.611266	-0.173753	-3.215713
H	-0.915641	-0.178994	-3.740094
H	-1.536665	-1.500155	-2.725384

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	1.915347
P2	O3	1.627493
P2	O5	1.607496
P2	N7	1.652035
O3	C10	1.379373
O4	C8	1.435575
O4	C15	1.336043
O5	C17	1.421307
O6	C15	1.204999
N7	H21	1.011223
N7	C9	1.456526
C8	H18	1.093237
C8	C12	1.515960
C8	C11	1.518279
C9	H20	1.091285
C9	C13	1.519650
C9	H19	1.089740
C10	C16	1.484229
C10	C14	1.336375
C11	H24	1.090581
C11	H23	1.091045
C11	H22	1.088447
C12	H25	1.090859
C12	H27	1.089974
C12	H26	1.089741
C13	H30	1.090718
C13	H29	1.089906
C13	H28	1.090281
C14	H31	1.081302
C14	C15	1.471338
C16	H32	1.091614
C16	H33	1.082900
C16	H34	1.092766
C17	H37	1.090481
C17	H35	1.091743
C17	H36	1.087397

Total SCF energy

	Value	Units
Total Energy	-1488.51248362	Eh
Nuclear Repulsion	1598.09720683	Eh
Electronic Energy	-3086.60969045	Eh
One Electron Energy	-5221.44192537	Eh
Two Electron Energy	2134.83223492	Eh
Potential Energy	-2972.31310106	Eh
Kinetic Energy	1483.80061745	Eh
Virial Ratio	2.00317554
Dispersion correction	-0.016320668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.87256	-10.28697	-0.41441
y	4.52324	-3.44748	1.07576
z	-1.11291	0.10156	-1.01135
μ [Debye]			3.89802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51248362	Eh
Final Single Point Energy	-1488.52880429
Nuclear Repulsion	1598.09720683	Eh
Dispersion correction	-0.016320668	Eh

Report data

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