Propetamphos_CONF217_water

Title:	Propetamphos_CONF217_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394628
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_CONF217_water
S	-1.194903	2.581405	0.252794
P	-1.872383	0.807621	-0.061939
O	-1.101259	-0.035340	-1.238019
O	3.044600	-0.290777	0.820172
O	-1.703484	-0.264648	1.121565
O	2.996866	-1.462716	-1.085392
N	-3.425188	0.760474	-0.574646
C	4.419680	-0.648846	1.082533
C	-4.326268	-0.388728	-0.453799
C	0.168571	-0.520043	-1.276855
C	4.607870	-0.518593	2.578079
C	5.352546	0.254931	0.301555
C	-3.891616	-1.608271	-1.240693
C	1.071471	-0.239743	-0.322717
C	2.444176	-0.742221	-0.279379
C	0.336059	-1.346320	-2.500245
C	-2.087975	0.086441	2.454021
H	4.576679	-1.688967	0.789552
H	-5.290377	-0.046965	-0.825494
H	-4.476275	-0.656453	0.594763
H	-3.874030	1.662354	-0.629557
H	3.932096	-1.176409	3.125274
H	4.445265	0.506130	2.915666
H	5.627376	-0.799113	2.841411
H	5.206036	1.300759	0.575679
H	5.218292	0.157436	-0.775290
H	6.386028	-0.007986	0.527996
H	-2.980632	-2.057760	-0.847143
H	-4.673903	-2.365700	-1.181810
H	-3.735022	-1.371142	-2.292437
H	0.804023	0.408613	0.500041
H	0.107070	-0.744822	-3.381976
H	-0.373593	-2.176262	-2.485002
H	1.336175	-1.745376	-2.603851
H	-3.169475	0.192935	2.533764
H	-1.758928	-0.723138	3.099244
H	-1.610373	1.014494	2.769216

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	1.924668
P2	O3	1.639628
P2	N7	1.635938
P2	O5	1.605917
O3	C10	1.359748
O4	C15	1.331662
O4	C8	1.444954
O5	C17	1.430572
O6	C15	1.214181
N7	H21	1.008891
N7	C9	1.465338
C8	C11	1.512957
C8	H18	1.091942
C8	C12	1.515579
C9	H19	1.088331
C9	H20	1.092548
C9	C13	1.515061
C10	C16	1.485755
C10	C14	1.343196
C11	H23	1.091083
C11	H24	1.089692
C11	H22	1.090328
C12	H27	1.090177
C12	H26	1.089552
C12	H25	1.091039
C13	H28	1.089410
C13	H30	1.089457
C13	H29	1.090476
C14	H31	1.081122
C14	C15	1.462423
C16	H32	1.091643
C16	H34	1.081763
C16	H33	1.092082
C17	H37	1.090291
C17	H35	1.089652
C17	H36	1.086279

Solvation input


CPCM Dielectric	-0.03179106Eh
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	-1488.52100431	Eh
Nuclear Repulsion	1610.55941923	Eh
Electronic Energy	-3099.08042355	Eh
One Electron Energy	-5246.98524510	Eh
Two Electron Energy	2147.90482155	Eh
Potential Energy	-2972.27329808	Eh
Kinetic Energy	1483.75229376	Eh
Virial Ratio	2.00321395
Dispersion correction	-0.016851003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.41444	-8.58150	-2.16706
y	-10.95106	10.07139	-0.87966
z	4.87325	-3.73407	1.13918
μ [Debye]			6.61244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52100431	Eh
Final Single Point Energy	-1488.53785532
CPCM Dielectric	-0.03179106	Eh
Nuclear Repulsion	1610.55941923	Eh
Dispersion correction	-0.016851003	Eh

Report data

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