Propetamphos_CONF214_water

Title:	Propetamphos_CONF214_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394629
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_CONF214_water
S	-2.815892	-0.605492	1.683691
P	-2.245107	-0.478488	-0.151781
O	-1.027983	-1.479766	-0.596548
O	3.127552	0.480949	-0.779367
O	-3.240575	-1.078832	-1.257271
O	2.892459	-0.813184	1.033912
N	-1.859974	1.045096	-0.625238
C	4.463393	0.885597	-0.397336
C	-1.639121	2.175887	0.271005
C	0.210315	-1.414842	0.004102
C	4.399700	2.006257	0.621133
C	5.157450	1.307838	-1.673910
C	-0.251036	2.243240	0.877542
C	1.107944	-0.583698	-0.539689
C	2.446757	-0.348592	0.005304
C	0.369309	-2.325851	1.170064
C	-4.608907	-0.665477	-1.255206
H	4.984558	0.025092	0.027665
H	-2.390910	2.134886	1.057575
H	-1.842065	3.079260	-0.304231
H	-1.409690	1.127465	-1.530567
H	3.908108	1.701771	1.544578
H	3.874107	2.873472	0.218464
H	5.412152	2.319199	0.877326
H	6.188621	1.580923	-1.451622
H	4.673301	2.173988	-2.127603
H	5.179953	0.499079	-2.404472
H	-0.160124	3.137537	1.495712
H	-0.052885	1.376936	1.509997
H	0.522313	2.288341	0.109826
H	0.829905	-0.015081	-1.417929
H	1.366896	-2.751001	1.220702
H	-0.351759	-3.138174	1.108460
H	0.184493	-1.791014	2.103929
H	-4.703260	0.416472	-1.356006
H	-5.079728	-1.141775	-2.111273
H	-5.113565	-0.987362	-0.343946

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	1.926365
P2	O5	1.604206
P2	O3	1.637610
P2	N7	1.641279
O3	C10	1.377816
O4	C8	1.447121
O4	C15	1.329409
O5	C17	1.429405
O6	C15	1.213479
N7	C9	1.459697
N7	H21	1.014476
C8	C12	1.513157
C8	C11	1.515657
C8	H18	1.092112
C9	C13	1.516312
C9	H20	1.090030
C9	H19	1.088834
C10	C14	1.338748
C10	C16	1.488181
C11	H23	1.091078
C11	H24	1.090242
C11	H22	1.089553
C12	H25	1.089633
C12	H26	1.091079
C12	H27	1.090100
C13	H28	1.090947
C13	H29	1.090755
C13	H30	1.090638
C14	C15	1.464484
C14	H31	1.082560
C16	H32	1.085586
C16	H33	1.087935
C16	H34	1.091930
C17	H35	1.090723
C17	H37	1.090268
C17	H36	1.086914

Solvation input


CPCM Dielectric	-0.03187055Eh
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	-1488.51932414	Eh
Nuclear Repulsion	1627.00282361	Eh
Electronic Energy	-3115.52214776	Eh
One Electron Energy	-5279.33822292	Eh
Two Electron Energy	2163.81607516	Eh
Potential Energy	-2972.25837839	Eh
Kinetic Energy	1483.73905424	Eh
Virial Ratio	2.00322177
Dispersion correction	-0.018419623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.24149	-16.96472	0.27678
y	15.12286	-13.16773	1.95513
z	-1.73969	-0.20274	-1.94244
μ [Debye]			7.04045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51932414	Eh
Final Single Point Energy	-1488.53774377
CPCM Dielectric	-0.03187055	Eh
Nuclear Repulsion	1627.00282361	Eh
Dispersion correction	-0.018419623	Eh

Report data

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