Propetamphos_CONF101_gas

Title:	Propetamphos_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395084
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_CONF101_gas
S	-2.680704	-0.930749	2.099489
P	-2.278838	-0.130636	0.407605
O	-0.730477	0.233094	0.074638
O	3.766674	0.568814	-0.363332
O	-2.607429	-0.992281	-0.912721
O	3.198571	-1.575899	-0.062979
N	-3.037539	1.312376	0.162688
C	5.158965	0.234377	-0.457221
C	-2.779297	2.186703	-0.973599
C	0.396447	-0.537987	0.070022
C	5.764155	0.095918	0.928952
C	5.809661	1.342969	-1.261422
C	-4.010041	3.002148	-1.325010
C	1.532670	0.152793	-0.101660
C	2.883405	-0.415789	-0.165143
C	0.235612	-2.006137	0.236604
C	-3.903055	-1.563478	-1.043987
H	5.263028	-0.713183	-0.992121
H	-2.497700	1.566908	-1.824855
H	-1.930229	2.847748	-0.775709
H	-3.341961	1.768688	1.009388
H	6.828312	-0.129015	0.848552
H	5.298419	-0.711646	1.491341
H	5.660005	1.022502	1.495293
H	5.726586	2.305030	-0.754155
H	5.357918	1.436732	-2.248823
H	6.869407	1.127746	-1.398723
H	-4.850424	2.355049	-1.573818
H	-4.313800	3.646722	-0.498591
H	-3.808045	3.644968	-2.181464
H	1.461347	1.227515	-0.207079
H	1.198365	-2.502050	0.218294
H	-0.385114	-2.414794	-0.561981
H	-0.262115	-2.229814	1.181375
H	-4.672691	-0.790086	-1.094631
H	-3.906732	-2.131056	-1.971749
H	-4.125696	-2.230104	-0.209031

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	1.914197
P2	N7	1.648604
P2	O3	1.624989
P2	O5	1.610486
O3	C10	1.365483
O4	C8	1.434970
O4	C15	1.337492
O5	C17	1.422021
O6	C15	1.206492
N7	C9	1.456806
N7	H21	1.008858
C8	C12	1.516285
C8	H18	1.093077
C8	C11	1.518849
C9	H20	1.094101
C9	H19	1.089991
C9	C13	1.517620
C10	C14	1.340766
C10	C16	1.486298
C11	H22	1.090637
C11	H23	1.088738
C11	H24	1.090939
C12	H27	1.090062
C12	H25	1.090772
C12	H26	1.089873
C13	H30	1.089740
C13	H28	1.089443
C13	H29	1.091198
C14	H31	1.082233
C14	C15	1.466902
C16	H34	1.091034
C16	H32	1.083124
C16	H33	1.090889
C17	H35	1.092264
C17	H36	1.087612
C17	H37	1.091380

Total SCF energy

	Value	Units
Total Energy	-1488.51294333	Eh
Nuclear Repulsion	1564.23262280	Eh
Electronic Energy	-3052.74556613	Eh
One Electron Energy	-5153.42522454	Eh
Two Electron Energy	2100.67965841	Eh
Potential Energy	-2972.30213457	Eh
Kinetic Energy	1483.78919123	Eh
Virial Ratio	2.00318357
Dispersion correction	-0.015765585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.01410	-11.69440	-0.68030
y	8.95717	-7.83012	1.12705
z	-10.04196	8.90246	-1.13949
μ [Debye]			4.42557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51294333	Eh
Final Single Point Energy	-1488.52870892
Nuclear Repulsion	1564.2326228	Eh
Dispersion correction	-0.015765585	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License