Propetamphos_CONF60_water

Title:	Propetamphos_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394501
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_CONF60_water
S	-1.442592	-0.227891	2.411785
P	-2.034750	-0.221786	0.581935
O	-1.227938	-1.238061	-0.427223
O	2.955956	0.696827	0.127660
O	-3.434731	-0.932568	0.263592
O	3.035742	-1.085224	-1.222223
N	-2.109345	1.265881	-0.096849
C	4.383498	0.902211	0.027808
C	-2.510311	1.527323	-1.476959
C	0.097237	-1.269057	-0.723645
C	5.102969	0.011662	1.022340
C	4.622666	2.372790	0.291573
C	-1.339982	1.750645	-2.415911
C	0.963087	-0.359411	-0.243852
C	2.399818	-0.326829	-0.519076
C	0.366937	-2.417588	-1.627886
C	-4.617975	-0.424151	0.886849
H	4.706404	0.662312	-0.987351
H	-3.160696	2.402824	-1.475629
H	-3.121647	0.695878	-1.827145
H	-1.559765	1.988851	0.347591
H	6.177522	0.180317	0.950446
H	4.923768	-1.046630	0.834148
H	4.796159	0.237777	2.044774
H	4.312216	2.656665	1.298337
H	4.093490	3.000431	-0.425817
H	5.686642	2.587934	0.197502
H	-1.705536	1.983667	-3.416186
H	-0.723289	2.587019	-2.083608
H	-0.705202	0.867824	-2.488079
H	0.612942	0.424716	0.413525
H	0.051237	-3.345508	-1.147421
H	1.410769	-2.503617	-1.897660
H	-0.222158	-2.311217	-2.540868
H	-4.520503	-0.419372	1.973125
H	-4.847614	0.582984	0.540012
H	-5.429286	-1.090232	0.607115

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	1.923289
P2	O3	1.643825
P2	O5	1.602030
P2	N7	1.636907
O3	C10	1.358277
O4	C8	1.445693
O4	C15	1.332452
O5	C17	1.430735
O6	C15	1.214075
N7	C9	1.460763
N7	H21	1.011064
C8	H18	1.091956
C8	C12	1.513068
C8	C11	1.516512
C9	H20	1.089799
C9	H19	1.090644
C9	C13	1.516962
C10	C16	1.486443
C10	C14	1.344378
C11	H24	1.091161
C11	H22	1.090081
C11	H23	1.089730
C12	H27	1.089578
C12	H25	1.091118
C12	H26	1.090233
C13	H29	1.090989
C13	H28	1.090174
C13	H30	1.089737
C14	C15	1.463218
C14	H31	1.081481
C16	H32	1.091581
C16	H33	1.081556
C16	H34	1.091734
C17	H35	1.090651
C17	H37	1.086343
C17	H36	1.089656

Solvation input


CPCM Dielectric	-0.03248807Eh
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	-1488.52345656	Eh
Nuclear Repulsion	1615.89733159	Eh
Electronic Energy	-3104.42078815	Eh
One Electron Energy	-5257.19438666	Eh
Two Electron Energy	2152.77359850	Eh
Potential Energy	-2972.26577750	Eh
Kinetic Energy	1483.74232093	Eh
Virial Ratio	2.00322235
Dispersion correction	-0.017276506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.52997	-12.78492	-1.25495
y	10.06705	-8.15436	1.91269
z	-9.59564	8.31373	-1.28191
μ [Debye]			6.66541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52345656	Eh
Final Single Point Energy	-1488.54073307
CPCM Dielectric	-0.03248807	Eh
Nuclear Repulsion	1615.89733159	Eh
Dispersion correction	-0.017276506	Eh

Report data

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