Propetamphos_CONF378_water

Title:	Propetamphos_CONF378_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394556
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_CONF378_water
S	-1.802737	0.175896	2.339331
P	-2.113546	0.085311	0.440846
O	-1.046653	-0.845659	-0.384012
O	3.151725	-0.216680	0.084502
O	-3.450780	-0.658456	-0.039822
O	2.846574	1.512763	-1.297416
N	-2.127019	1.534323	-0.309748
C	4.575174	0.035000	0.193171
C	-2.365734	1.745176	-1.734297
C	0.314814	-0.785362	-0.169583
C	5.307052	-0.528315	-1.008007
C	5.014134	-0.613124	1.487286
C	-3.794712	2.137386	-2.053345
C	0.975785	0.245471	-0.712992
C	2.406396	0.567170	-0.673025
C	0.791624	-1.953138	0.610467
C	-3.718592	-2.010630	0.343005
H	4.734550	1.113458	0.255773
H	-2.090502	0.839043	-2.273702
H	-1.679902	2.521533	-2.076437
H	-2.269356	2.336546	0.287805
H	6.376311	-0.349037	-0.891865
H	4.997121	-0.060682	-1.941518
H	5.156735	-1.605688	-1.091282
H	6.076395	-0.425285	1.642329
H	4.866352	-1.693996	1.464914
H	4.476993	-0.205019	2.343624
H	-3.897676	2.341731	-3.119821
H	-4.496209	1.344957	-1.792851
H	-4.083620	3.040302	-1.513580
H	0.404690	0.961744	-1.289472
H	1.869169	-2.052614	0.628289
H	0.363697	-2.865331	0.191616
H	0.427316	-1.873484	1.637779
H	-4.760173	-2.207399	0.102615
H	-3.087690	-2.707334	-0.208894
H	-3.567443	-2.156084	1.413429

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	1.925890
P2	O3	1.638706
P2	O5	1.603878
P2	N7	1.631934
O3	C10	1.379568
O4	C15	1.320524
O4	C8	1.449606
O5	C17	1.430613
O6	C15	1.215634
N7	C9	1.459720
N7	H21	1.010392
C8	H18	1.091967
C8	C11	1.515189
C8	C12	1.512443
C9	H19	1.089857
C9	C13	1.515783
C9	H20	1.090942
C10	C16	1.483080
C10	C14	1.339699
C11	H22	1.090387
C11	H24	1.090992
C11	H23	1.089119
C12	H25	1.089826
C12	H26	1.091157
C12	H27	1.090131
C13	H28	1.090747
C13	H29	1.089908
C13	H30	1.090904
C14	C15	1.466879
C14	H31	1.082370
C16	H33	1.091171
C16	H32	1.082274
C16	H34	1.092902
C17	H35	1.086921
C17	H37	1.090784
C17	H36	1.089966

Solvation input


CPCM Dielectric	-0.03058457Eh
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	-1488.52081686	Eh
Nuclear Repulsion	1607.58632808	Eh
Electronic Energy	-3096.10714494	Eh
One Electron Energy	-5240.58314176	Eh
Two Electron Energy	2144.47599682	Eh
Potential Energy	-2972.25702273	Eh
Kinetic Energy	1483.73620587	Eh
Virial Ratio	2.00322470
Dispersion correction	-0.017302105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.47734	-11.79817	-0.32083
y	-4.10823	2.94599	-1.16224
z	-6.79176	6.07826	-0.71350
μ [Debye]			3.56107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52081686	Eh
Final Single Point Energy	-1488.53811897
CPCM Dielectric	-0.03058457	Eh
Nuclear Repulsion	1607.58632808	Eh
Dispersion correction	-0.017302105	Eh

Report data

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