Propetamphos_CONF151_water

Title:	Propetamphos_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394662
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_CONF151_water
S	-1.512902	-0.250071	2.429497
P	-2.062806	0.106956	0.621746
O	-1.343234	-0.859815	-0.500529
O	3.021031	0.468309	0.306384
O	-3.576198	-0.247496	0.239482
O	2.943430	-1.382906	-0.949114
N	-1.857625	1.648955	0.113467
C	4.466299	0.501454	0.286971
C	-2.473509	2.254584	-1.072045
C	-0.023799	-1.084713	-0.724532
C	4.887049	1.247763	1.534630
C	4.952261	1.172892	-0.981694
C	-2.160586	1.538851	-2.370584
C	0.931786	-0.310751	-0.181707
C	2.373424	-0.498628	-0.342497
C	0.130273	-2.254313	-1.628209
C	-4.118143	-1.551568	0.478322
H	4.846126	-0.521148	0.335856
H	-2.079584	3.268236	-1.120985
H	-3.555351	2.343223	-0.946334
H	-1.661417	2.297656	0.863442
H	4.526798	0.752929	2.436961
H	4.522458	2.276370	1.531682
H	5.975374	1.279624	1.587931
H	6.041803	1.215027	-0.976320
H	4.578805	2.195593	-1.053509
H	4.650027	0.630177	-1.877091
H	-1.086262	1.421071	-2.515055
H	-2.631617	0.559066	-2.436405
H	-2.544859	2.133799	-3.199467
H	0.653370	0.525834	0.443120
H	-0.483972	-2.112158	-2.519162
H	-0.232055	-3.155619	-1.128892
H	1.155228	-2.416354	-1.934726
H	-3.740936	-2.271916	-0.248360
H	-3.884656	-1.896604	1.486536
H	-5.197595	-1.470162	0.374001

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	1.922973
P2	O3	1.646794
P2	O5	1.600662
P2	N7	1.636523
O3	C10	1.357080
O4	C15	1.332445
O4	C8	1.445778
O5	C17	1.432254
O6	C15	1.214429
N7	C9	1.466812
N7	H21	1.010828
C8	H18	1.091958
C8	C12	1.515420
C8	C11	1.513493
C9	H20	1.092722
C9	H19	1.088606
C9	C13	1.515387
C10	C16	1.486047
C10	C14	1.344180
C11	H23	1.091315
C11	H24	1.090095
C11	H22	1.090341
C12	H25	1.090370
C12	H26	1.091121
C12	H27	1.089780
C13	H29	1.089119
C13	H30	1.090264
C13	H28	1.090374
C14	H31	1.080647
C14	C15	1.462693
C16	H33	1.092223
C16	H34	1.082009
C16	H32	1.091468
C17	H37	1.087532
C17	H36	1.090899
C17	H35	1.090529

Solvation input


CPCM Dielectric	-0.02974469Eh
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	-1488.52139581	Eh
Nuclear Repulsion	1616.00389888	Eh
Electronic Energy	-3104.52529469	Eh
One Electron Energy	-5257.73693000	Eh
Two Electron Energy	2153.21163531	Eh
Potential Energy	-2972.24777238	Eh
Kinetic Energy	1483.72637657	Eh
Virial Ratio	2.00323174
Dispersion correction	-0.017081458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.39493	-12.52036	-1.12543
y	6.16862	-4.90526	1.26335
z	-11.70333	10.50955	-1.19377
μ [Debye]			5.26327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52139581	Eh
Final Single Point Energy	-1488.53847727
CPCM Dielectric	-0.02974469	Eh
Nuclear Repulsion	1616.00389888	Eh
Dispersion correction	-0.017081458	Eh

Report data

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