Propetamphos_CONF63_water

Title:	Propetamphos_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394497
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_CONF63_water
S	-1.555401	-0.578791	2.388865
P	-2.057957	-0.308357	0.552891
O	-1.244559	-1.226423	-0.541895
O	2.957809	0.529362	0.326609
O	-3.469281	-0.900043	0.078991
O	3.051552	-1.130698	-1.171033
N	-2.021050	1.254205	0.075773
C	4.387269	0.739095	0.283643
C	-2.324769	1.728563	-1.271636
C	0.085094	-1.255088	-0.814999
C	4.764108	1.347778	1.616973
C	4.744909	1.636490	-0.883781
C	-1.089048	2.121236	-2.056724
C	0.962180	-0.446153	-0.195737
C	2.405586	-0.417697	-0.430165
C	0.345580	-2.276726	-1.862594
C	-4.660838	-0.506090	0.764493
H	4.885526	-0.226556	0.175975
H	-3.000219	2.581121	-1.186511
H	-2.878862	0.953416	-1.799522
H	-1.479000	1.882751	0.652959
H	5.841013	1.512789	1.649012
H	4.506300	0.687595	2.445429
H	4.274477	2.310222	1.773727
H	4.256339	2.608240	-0.797468
H	4.471815	1.195210	-1.842089
H	5.822187	1.804147	-0.895835
H	-0.517279	2.888410	-1.532631
H	-0.433833	1.268425	-2.231908
H	-1.377699	2.528706	-3.026101
H	0.617096	0.253070	0.553197
H	0.078986	-3.265850	-1.484449
H	1.378903	-2.297308	-2.182567
H	-0.287064	-2.082826	-2.730501
H	-4.907597	0.536174	0.561129
H	-5.460213	-1.140440	0.391140
H	-4.565561	-0.651492	1.841375

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	1.922628
P2	O3	1.644086
P2	O5	1.602033
P2	N7	1.634198
O3	C10	1.357713
O4	C15	1.332133
O4	C8	1.445403
O5	C17	1.430007
O6	C15	1.214301
N7	C9	1.460401
N7	H21	1.010956
C8	C11	1.513364
C8	C12	1.515290
C8	H18	1.091941
C9	H20	1.089282
C9	H19	1.091024
C9	C13	1.515771
C10	C16	1.486288
C10	C14	1.344299
C11	H23	1.090250
C11	H22	1.089945
C11	H24	1.091150
C12	H27	1.090313
C12	H25	1.091077
C12	H26	1.089799
C13	H28	1.090940
C13	H30	1.090432
C13	H29	1.089625
C14	C15	1.462596
C14	H31	1.081156
C16	H32	1.091985
C16	H33	1.081925
C16	H34	1.091374
C17	H37	1.090823
C17	H35	1.090212
C17	H36	1.086643

Solvation input


CPCM Dielectric	-0.03233965Eh
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	-1488.52333816	Eh
Nuclear Repulsion	1616.44769728	Eh
Electronic Energy	-3104.97103543	Eh
One Electron Energy	-5258.27614166	Eh
Two Electron Energy	2153.30510622	Eh
Potential Energy	-2972.27108571	Eh
Kinetic Energy	1483.74774756	Eh
Virial Ratio	2.00321860
Dispersion correction	-0.017278130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.06220	-13.19644	-1.13423
y	13.32967	-11.17301	2.15667
z	-10.02284	8.93264	-1.09019
μ [Debye]			6.78533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52333816	Eh
Final Single Point Energy	-1488.54061629
CPCM Dielectric	-0.03233965	Eh
Nuclear Repulsion	1616.44769728	Eh
Dispersion correction	-0.017278130	Eh

Report data

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