Propetamphos_CONF56_water

Title:	Propetamphos_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394512
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_CONF56_water
S	-1.206083	2.427270	-1.060368
P	-1.812688	0.689253	-0.500613
O	-1.074542	-0.605810	-1.180008
O	3.186743	0.128641	0.486528
O	-1.546099	0.296718	1.034833
O	2.990371	-1.922218	-0.387661
N	-3.370128	0.376724	-0.870500
C	4.553287	-0.105448	0.896041
C	-4.127337	-0.781027	-0.406098
C	0.171800	-1.111684	-0.961360
C	4.580066	-0.843824	2.219745
C	5.205433	1.257234	0.983163
C	-5.044866	-0.462880	0.757178
C	1.151359	-0.372261	-0.417183
C	2.509598	-0.837189	-0.131144
C	0.215812	-2.520885	-1.428738
C	-1.764597	1.267423	2.061695
H	5.057251	-0.697404	0.129143
H	-3.430463	-1.572405	-0.130940
H	-4.705084	-1.167115	-1.246690
H	-3.906086	1.146956	-1.243685
H	4.114452	-1.826761	2.154421
H	4.075022	-0.271339	2.999181
H	5.614333	-0.991610	2.531465
H	6.249993	1.141562	1.271500
H	4.720823	1.887061	1.730889
H	5.182132	1.775001	0.024081
H	-5.622064	-1.345981	1.033016
H	-4.481275	-0.141604	1.633607
H	-5.750346	0.327167	0.496624
H	0.958840	0.659382	-0.153400
H	-0.072746	-2.568829	-2.480367
H	-0.509731	-3.115149	-0.869972
H	1.193640	-2.970466	-1.318210
H	-1.086096	2.111785	1.949523
H	-2.791926	1.630615	2.059806
H	-1.566334	0.771154	3.006710

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	1.924058
P2	N7	1.630984
P2	O3	1.638177
P2	O5	1.607093
O3	C10	1.362749
O4	C8	1.445663
O4	C15	1.331492
O5	C17	1.429844
O6	C15	1.214179
N7	H21	1.009839
N7	C9	1.459254
C8	C12	1.513204
C8	H18	1.092028
C8	C11	1.515951
C9	H19	1.089782
C9	H20	1.090619
C9	C13	1.515351
C10	C14	1.342539
C10	C16	1.485337
C11	H22	1.089600
C11	H24	1.090284
C11	H23	1.091022
C12	H26	1.091157
C12	H25	1.089782
C12	H27	1.090167
C13	H30	1.090763
C13	H29	1.090404
C13	H28	1.090464
C14	H31	1.082096
C14	C15	1.463827
C16	H32	1.091553
C16	H34	1.081891
C16	H33	1.091688
C17	H35	1.088987
C17	H37	1.085654
C17	H36	1.089641

Solvation input


CPCM Dielectric	-0.03121400Eh
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	-1488.52295069	Eh
Nuclear Repulsion	1601.95384199	Eh
Electronic Energy	-3090.47679268	Eh
One Electron Energy	-5229.61454089	Eh
Two Electron Energy	2139.13774821	Eh
Potential Energy	-2972.27024295	Eh
Kinetic Energy	1483.74729226	Eh
Virial Ratio	2.00321865
Dispersion correction	-0.016515760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.24602	-6.19336	-1.94734
y	-6.33408	5.96784	-0.36624
z	13.58102	-12.12633	1.45469
μ [Debye]			6.24807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52295069	Eh
Final Single Point Energy	-1488.53946645
CPCM Dielectric	-0.031214	Eh
Nuclear Repulsion	1601.95384199	Eh
Dispersion correction	-0.016515760	Eh

Report data

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