Propetamphos_CONF106_water

Title:	Propetamphos_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394689
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_CONF106_water
S	-1.669128	0.240607	2.151277
P	-2.135691	-0.373121	0.387128
O	-1.198510	-1.594291	-0.199187
O	2.814313	0.701936	0.042053
O	-3.460786	-1.263507	0.263559
O	3.020995	-1.165806	-1.173242
N	-2.245326	0.784909	-0.762526
C	4.223769	1.001101	-0.054484
C	-1.725336	2.144167	-0.717155
C	0.112131	-1.552762	-0.552815
C	4.976134	0.253744	1.029564
C	4.347845	2.502650	0.086111
C	-0.634260	2.393384	-1.740413
C	0.918060	-0.542527	-0.184673
C	2.337411	-0.412109	-0.511118
C	0.449932	-2.758457	-1.352896
C	-4.697675	-0.766196	0.779637
H	4.589101	0.698230	-1.037983
H	-1.357558	2.335259	0.289955
H	-2.553010	2.836613	-0.881933
H	-2.630764	0.498328	-1.655187
H	4.620183	0.539860	2.020638
H	6.037535	0.495586	0.972601
H	4.879477	-0.827084	0.926742
H	3.973260	2.846026	1.051743
H	3.805289	3.024883	-0.702399
H	5.396391	2.789789	0.013801
H	0.253825	1.795245	-1.536212
H	-0.978364	2.158675	-2.748861
H	-0.344808	3.444569	-1.727427
H	0.526679	0.255190	0.432231
H	-0.134364	-2.763181	-2.275199
H	0.181204	-3.658549	-0.797304
H	1.500143	-2.808576	-1.608719
H	-5.073611	0.059799	0.175453
H	-5.406212	-1.589558	0.739215
H	-4.593177	-0.438210	1.814608

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	1.925244
P2	O5	1.601229
P2	O3	1.647219
P2	N7	1.635469
O3	C10	1.358145
O4	C8	1.444086
O4	C15	1.332115
O5	C17	1.429528
O6	C15	1.213983
N7	C9	1.456032
N7	H21	1.013674
C8	H18	1.092002
C8	C12	1.513212
C8	C11	1.516495
C9	H20	1.091640
C9	H19	1.089058
C9	C13	1.516447
C10	C14	1.343735
C10	C16	1.485914
C11	H22	1.091234
C11	H23	1.090094
C11	H24	1.090002
C12	H27	1.089553
C12	H25	1.091177
C12	H26	1.090340
C13	H30	1.090386
C13	H29	1.091084
C13	H28	1.090029
C14	H31	1.081713
C14	C15	1.462235
C16	H33	1.091358
C16	H34	1.082082
C16	H32	1.091818
C17	H37	1.090715
C17	H36	1.087007
C17	H35	1.090245

Solvation input


CPCM Dielectric	-0.03206277Eh
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	-1488.52069914	Eh
Nuclear Repulsion	1620.70050126	Eh
Electronic Energy	-3109.22120040	Eh
One Electron Energy	-5266.98228417	Eh
Two Electron Energy	2157.76108377	Eh
Potential Energy	-2972.26365452	Eh
Kinetic Energy	1483.74295539	Eh
Virial Ratio	2.00322006
Dispersion correction	-0.017083400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.59423	-14.96126	-1.36703
y	11.69877	-10.37313	1.32564
z	-7.06581	5.56151	-1.50430
μ [Debye]			6.16825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52069914	Eh
Final Single Point Energy	-1488.53778254
CPCM Dielectric	-0.03206277	Eh
Nuclear Repulsion	1620.70050126	Eh
Dispersion correction	-0.017083400	Eh

Report data

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