Propetamphos_CONF88_gas

Title:	Propetamphos_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394918
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_CONF88_gas
S	-2.777298	0.630750	1.803686
P	-2.373812	-0.224751	0.137040
O	-0.807937	-0.592089	-0.153654
O	3.718809	-0.838624	-0.214955
O	-2.966850	-1.702863	-0.054994
O	3.081505	1.296015	0.008252
N	-2.825722	0.581445	-1.225519
C	5.107223	-0.479236	-0.170792
C	-3.925880	1.530006	-1.306912
C	0.302067	0.199686	-0.081724
C	5.853105	-1.579388	-0.899547
C	5.565035	-0.327024	1.269146
C	-3.532069	2.773120	-2.084859
C	1.462303	-0.470711	-0.136321
C	2.801378	0.127394	-0.101444
C	0.106201	1.670600	0.018091
C	-2.803518	-2.691129	0.954608
H	5.248467	0.468567	-0.696569
H	-4.203228	1.800701	-0.288656
H	-4.803215	1.057885	-1.758504
H	-2.541534	0.172099	-2.104884
H	5.512550	-1.676052	-1.930335
H	5.724587	-2.542870	-0.404561
H	6.919319	-1.353743	-0.919958
H	5.411616	-1.251368	1.827942
H	5.036026	0.478894	1.775261
H	6.629575	-0.091917	1.297733
H	-2.702942	3.287977	-1.599502
H	-3.230886	2.533993	-3.106288
H	-4.372109	3.465103	-2.145642
H	1.421388	-1.549505	-0.212468
H	-0.540876	2.025615	-0.785169
H	1.055966	2.188531	-0.034027
H	-0.383423	1.925693	0.959050
H	-3.450460	-3.524138	0.689724
H	-1.771380	-3.042571	0.999499
H	-3.094231	-2.306524	1.933692

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	1.916349
P2	O3	1.634443
P2	N7	1.646433
P2	O5	1.604178
O3	C10	1.365354
O4	C8	1.434853
O4	C15	1.337070
O5	C17	1.422197
O6	C15	1.206723
N7	H21	1.010747
N7	C9	1.454902
C8	C12	1.518612
C8	C11	1.515836
C8	H18	1.093033
C9	H19	1.089515
C9	C13	1.518427
C9	H20	1.093869
C10	C16	1.487251
C10	C14	1.341104
C11	H24	1.090020
C11	H22	1.089883
C11	H23	1.090791
C12	H26	1.088810
C12	H27	1.090568
C12	H25	1.090964
C13	H28	1.090000
C13	H29	1.091426
C13	H30	1.090047
C14	H31	1.082252
C14	C15	1.466993
C16	H34	1.090967
C16	H33	1.083062
C16	H32	1.090858
C17	H36	1.091254
C17	H37	1.091348
C17	H35	1.087475

Total SCF energy

	Value	Units
Total Energy	-1488.51094857	Eh
Nuclear Repulsion	1568.36935296	Eh
Electronic Energy	-3056.88030152	Eh
One Electron Energy	-5161.74617009	Eh
Two Electron Energy	2104.86586856	Eh
Potential Energy	-2972.30106292	Eh
Kinetic Energy	1483.79011436	Eh
Virial Ratio	2.00318161
Dispersion correction	-0.015763371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.02616	-14.32462	-0.29847
y	1.89755	-2.58230	-0.68475
z	-6.36546	5.29107	-1.07439
μ [Debye]			3.32605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51094857	Eh
Final Single Point Energy	-1488.52671194
Nuclear Repulsion	1568.36935296	Eh
Dispersion correction	-0.015763371	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License