Propetamphos_CONF52_water

Title:	Propetamphos_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394521
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_CONF52_water
S	-1.883559	0.352221	1.920128
P	-2.259095	-0.151291	0.101123
O	-1.358932	-1.391619	-0.498431
O	2.742917	0.699627	-0.059683
O	-3.689350	-0.833542	-0.139015
O	2.984644	-1.491111	-0.459599
N	-2.140241	1.022387	-1.025100
C	4.169162	0.917839	0.016234
C	-2.161237	2.456324	-0.760061
C	-0.005498	-1.527229	-0.517316
C	4.679393	0.558688	1.397685
C	4.386628	2.378292	-0.315969
C	-0.781392	3.082745	-0.723436
C	0.809106	-0.479592	-0.313727
C	2.270257	-0.523260	-0.295400
C	0.348467	-2.943283	-0.790603
C	-4.160285	-1.870094	0.727946
H	4.663453	0.299195	-0.736016
H	-2.677415	2.628547	0.183189
H	-2.769723	2.926498	-1.532977
H	-1.959695	0.748093	-1.983184
H	5.750429	0.755257	1.451721
H	4.526740	-0.493968	1.634262
H	4.190467	1.160817	2.165122
H	3.907218	3.031697	0.414790
H	4.003845	2.624761	-1.306734
H	5.454097	2.597311	-0.309450
H	-0.864784	4.163105	-0.598331
H	-0.191674	2.695291	0.107797
H	-0.235035	2.896442	-1.648867
H	0.387088	0.500035	-0.142085
H	1.412529	-3.091263	-0.920504
H	-0.166051	-3.285316	-1.690205
H	0.005886	-3.572359	0.033789
H	-4.298847	-1.496336	1.742337
H	-5.118799	-2.196553	0.332841
H	-3.477738	-2.720337	0.747314

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	1.924404
P2	O3	1.645652
P2	O5	1.602736
P2	N7	1.630958
O3	C10	1.360342
O4	C8	1.444837
O4	C15	1.332075
O5	C17	1.431028
O6	C15	1.214103
N7	H21	1.012798
N7	C9	1.458376
C8	C11	1.515827
C8	C12	1.513464
C8	H18	1.092211
C9	C13	1.515822
C9	H20	1.090283
C9	H19	1.088954
C10	C14	1.342599
C10	C16	1.484987
C11	H24	1.091131
C11	H22	1.090265
C11	H23	1.089659
C12	H27	1.089726
C12	H26	1.090360
C12	H25	1.091229
C13	H28	1.090772
C13	H29	1.090338
C13	H30	1.090705
C14	C15	1.461918
C14	H31	1.080384
C16	H32	1.082128
C16	H34	1.092117
C16	H33	1.091329
C17	H36	1.086937
C17	H37	1.090486
C17	H35	1.089901

Solvation input


CPCM Dielectric	-0.03027949Eh
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	-1488.52084797	Eh
Nuclear Repulsion	1619.93723966	Eh
Electronic Energy	-3108.45808763	Eh
One Electron Energy	-5265.50908638	Eh
Two Electron Energy	2157.05099875	Eh
Potential Energy	-2972.26417646	Eh
Kinetic Energy	1483.74332849	Eh
Virial Ratio	2.00321991
Dispersion correction	-0.016998274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.24255	-15.89232	-0.64976
y	9.14796	-8.52749	0.62047
z	-2.78692	1.30807	-1.47885
μ [Debye]			4.39826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52084797	Eh
Final Single Point Energy	-1488.53784625
CPCM Dielectric	-0.03027949	Eh
Nuclear Repulsion	1619.93723966	Eh
Dispersion correction	-0.016998274	Eh

Report data

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