Propetamphos_CONF81_gas

Title:	Propetamphos_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394925
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_CONF81_gas
S	-1.319508	1.512451	1.059997
P	-2.069069	0.058585	0.067669
O	-1.081578	-1.205366	-0.240610
O	3.307665	-0.363110	0.833204
O	-3.256010	-0.759353	0.777154
O	3.079598	-0.726182	-1.363857
N	-2.668875	0.449391	-1.422549
C	4.720599	-0.143517	0.703304
C	-3.218919	1.765888	-1.722276
C	0.188666	-1.065041	-0.752118
C	5.322413	-0.435384	2.063829
C	4.993549	1.279043	0.247335
C	-4.602205	2.008884	-1.142478
C	1.179057	-0.792598	0.101741
C	2.596753	-0.633232	-0.263041
C	0.247788	-1.282533	-2.221726
C	-3.094653	-1.252398	2.101274
H	5.123858	-0.843545	-0.033222
H	-3.231652	1.870113	-2.808328
H	-2.516746	2.509122	-1.346686
H	-3.109429	-0.312783	-1.919877
H	4.933778	0.243202	2.824169
H	6.404263	-0.308811	2.024506
H	5.116906	-1.457733	2.380499
H	4.575898	1.473966	-0.738849
H	6.069251	1.449100	0.189718
H	4.577612	2.000672	0.951808
H	-4.976457	2.988524	-1.440493
H	-5.318112	1.260330	-1.484680
H	-4.576450	1.979046	-0.053258
H	0.935614	-0.657546	1.146936
H	1.266129	-1.287404	-2.590720
H	-0.308990	-0.493369	-2.731650
H	-0.229951	-2.230695	-2.475292
H	-2.409474	-2.101242	2.125302
H	-2.723991	-0.472969	2.769334
H	-4.074956	-1.578255	2.440824

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	1.913187
P2	N7	1.653253
P2	O5	1.606618
P2	O3	1.633324
O3	C10	1.376536
O4	C8	1.435785
O4	C15	1.334209
O5	C17	1.422119
O6	C15	1.205643
N7	C9	1.457926
N7	H21	1.011104
C8	C11	1.516046
C8	C12	1.518580
C8	H18	1.093219
C9	H20	1.089271
C9	H19	1.091116
C9	C13	1.519438
C10	C16	1.486790
C10	C14	1.335730
C11	H22	1.090703
C11	H23	1.089939
C11	H24	1.089821
C12	H26	1.090584
C12	H25	1.088571
C12	H27	1.090887
C13	H30	1.089933
C13	H28	1.090217
C13	H29	1.090852
C14	C15	1.472523
C14	H31	1.081636
C16	H34	1.091578
C16	H32	1.083143
C16	H33	1.092156
C17	H36	1.091423
C17	H37	1.087415
C17	H35	1.091139

Total SCF energy

	Value	Units
Total Energy	-1488.51111152	Eh
Nuclear Repulsion	1597.65013355	Eh
Electronic Energy	-3086.16124507	Eh
One Electron Energy	-5220.62710306	Eh
Two Electron Energy	2134.46585799	Eh
Potential Energy	-2972.30821335	Eh
Kinetic Energy	1483.79710183	Eh
Virial Ratio	2.00317699
Dispersion correction	-0.016249250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.42663	-8.22045	-0.79382
y	3.31189	-3.77358	-0.46169
z	-1.13011	0.97084	-0.15927
μ [Debye]			2.36903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51111152	Eh
Final Single Point Energy	-1488.52736077
Nuclear Repulsion	1597.65013355	Eh
Dispersion correction	-0.016249250	Eh

Report data

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