Propetamphos_CONF89_water

Title:	Propetamphos_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394474
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_CONF89_water
S	-1.430427	0.947130	1.638878
P	-2.105615	-0.008637	0.109703
O	-1.053413	-0.209511	-1.127934
O	3.242117	0.284492	0.401512
O	-2.468923	-1.553677	0.343937
O	2.999988	-1.700131	-0.607464
N	-3.429342	0.658537	-0.595168
C	4.637950	0.048641	0.697067
C	-3.637859	2.101618	-0.678368
C	0.170078	-0.836983	-1.021322
C	4.957614	0.892252	1.912342
C	5.488278	0.413522	-0.503515
C	-2.763204	2.797115	-1.703214
C	1.166873	-0.156414	-0.443135
C	2.538939	-0.636055	-0.251130
C	0.169549	-2.183863	-1.642633
C	-3.298039	-1.941622	1.443129
H	4.775363	-1.006180	0.943910
H	-3.473385	2.524492	0.311843
H	-4.690768	2.256647	-0.911808
H	-3.793097	0.145281	-1.391632
H	5.998721	0.740109	2.196474
H	4.338532	0.615369	2.765952
H	4.818177	1.955652	1.711321
H	5.364248	1.464809	-0.767737
H	5.250556	-0.193263	-1.376904
H	6.539803	0.250388	-0.266456
H	-1.706368	2.722493	-1.443190
H	-2.900929	2.369400	-2.697097
H	-3.016467	3.856500	-1.757687
H	0.956987	0.837088	-0.070682
H	1.155197	-2.630900	-1.671479
H	-0.213972	-2.116214	-2.662340
H	-0.498599	-2.850740	-1.094570
H	-2.942465	-1.509190	2.378834
H	-4.332407	-1.641541	1.277281
H	-3.245960	-3.025002	1.509633

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	1.925551
P2	N7	1.641407
P2	O5	1.604371
P2	O3	1.636834
O3	C10	1.379136
O4	C8	1.446143
O4	C15	1.329589
O5	C17	1.430440
O6	C15	1.213177
N7	C9	1.460440
N7	H21	1.014941
C8	H18	1.091999
C8	C12	1.515781
C8	C11	1.513525
C9	H20	1.089562
C9	H19	1.089216
C9	C13	1.516261
C10	C16	1.483278
C10	C14	1.338310
C11	H24	1.091179
C11	H22	1.089854
C11	H23	1.090219
C12	H27	1.090190
C12	H25	1.091055
C12	H26	1.089728
C13	H28	1.090909
C13	H30	1.090599
C13	H29	1.090739
C14	C15	1.466113
C14	H31	1.081582
C16	H33	1.091543
C16	H32	1.082671
C16	H34	1.091568
C17	H37	1.086668
C17	H36	1.089712
C17	H35	1.090401

Solvation input


CPCM Dielectric	-0.02945133Eh
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	-1488.52054652	Eh
Nuclear Repulsion	1599.19900160	Eh
Electronic Energy	-3087.71954812	Eh
One Electron Energy	-5224.47968217	Eh
Two Electron Energy	2136.76013405	Eh
Potential Energy	-2972.26559778	Eh
Kinetic Energy	1483.74505126	Eh
Virial Ratio	2.00321854
Dispersion correction	-0.016137404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.41969	-11.06328	-1.64360
y	4.45519	-4.40832	0.04688
z	-3.14674	2.30225	-0.84450
μ [Debye]			4.69839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52054652	Eh
Final Single Point Energy	-1488.53668393
CPCM Dielectric	-0.02945133	Eh
Nuclear Repulsion	1599.1990016	Eh
Dispersion correction	-0.016137404	Eh

Report data

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