Propetamphos_CONF418_water

Title:	Propetamphos_CONF418_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394541
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_CONF418_water
S	-2.674792	-2.114704	-0.857033
P	-2.203857	-0.374170	-0.176897
O	-1.106122	-0.329280	1.028081
O	3.262543	0.731092	0.127884
O	-1.441432	0.583404	-1.214415
O	3.071657	-1.434425	0.663408
N	-3.476698	0.454962	0.443028
C	4.694143	0.625592	-0.066017
C	-3.389799	1.622881	1.325230
C	0.171721	-0.844418	0.962857
C	5.249285	2.019891	0.126518
C	4.991648	0.070806	-1.444682
C	-2.624197	2.791942	0.739920
C	1.142128	-0.011384	0.568156
C	2.566639	-0.348383	0.470345
C	0.244203	-2.250228	1.429871
C	-1.977295	0.804489	-2.519715
H	5.106202	-0.034987	0.699597
H	-2.966799	1.349445	2.295172
H	-4.418197	1.929062	1.509983
H	-4.279736	-0.132044	0.622028
H	4.851694	2.717032	-0.612646
H	6.332754	1.995602	0.012663
H	5.029979	2.405114	1.122523
H	4.603029	-0.938167	-1.578880
H	6.071133	0.027895	-1.591680
H	4.573649	0.710204	-2.223740
H	-2.732436	3.649719	1.403615
H	-1.557335	2.593450	0.646319
H	-3.012515	3.075588	-0.238387
H	0.872611	1.003581	0.305717
H	-0.267264	-2.340308	2.389630
H	1.260657	-2.606558	1.539784
H	-0.282197	-2.900375	0.727123
H	-1.230207	1.365463	-3.076391
H	-2.170087	-0.139337	-3.032159
H	-2.899878	1.384727	-2.473925

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	1.927128
P2	O3	1.630647
P2	N7	1.640698
P2	O5	1.604582
O3	C10	1.379313
O4	C8	1.448519
O4	C15	1.329221
O5	C17	1.428228
O6	C15	1.213179
N7	H21	1.010686
N7	C9	1.466242
C8	C12	1.515590
C8	C11	1.513051
C8	H18	1.091935
C9	H19	1.092924
C9	C13	1.515070
C9	H20	1.088799
C10	C16	1.483124
C10	C14	1.338441
C11	H24	1.090192
C11	H22	1.091076
C11	H23	1.089705
C12	H27	1.091093
C12	H25	1.089523
C12	H26	1.090292
C13	H28	1.089949
C13	H29	1.089199
C13	H30	1.090106
C14	C15	1.467095
C14	H31	1.082436
C16	H32	1.091261
C16	H33	1.082696
C16	H34	1.092540
C17	H36	1.091135
C17	H37	1.090840
C17	H35	1.087530

Solvation input


CPCM Dielectric	-0.02847165Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.51974744	Eh
Nuclear Repulsion	1602.64395331	Eh
Electronic Energy	-3091.16370075	Eh
One Electron Energy	-5231.03912178	Eh
Two Electron Energy	2139.87542103	Eh
Potential Energy	-2972.24958497	Eh
Kinetic Energy	1483.72983753	Eh
Virial Ratio	2.00322829
Dispersion correction	-0.016772342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.93001	-14.55948	-0.62948
y	15.28122	-12.75884	2.52238
z	-1.29452	1.50182	0.20729
μ [Debye]			6.62899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51974744	Eh
Final Single Point Energy	-1488.53651978
CPCM Dielectric	-0.02847165	Eh
Nuclear Repulsion	1602.64395331	Eh
Dispersion correction	-0.016772342	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License