Propetamphos_CONF188_water

Title:	Propetamphos_CONF188_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394639
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_CONF188_water
S	-1.317219	2.518281	-0.937016
P	-1.904927	0.758966	-0.425032
O	-1.153039	-0.505454	-1.143871
O	3.095990	0.147081	0.597719
O	-1.635018	0.342922	1.100352
O	3.016742	-1.640307	-0.744945
N	-3.484827	0.471593	-0.756833
C	4.481303	-0.094735	0.934767
C	-4.131562	-0.843744	-0.789707
C	0.130318	-0.948031	-1.054797
C	4.570005	-1.112403	2.055039
C	5.063560	1.245239	1.328017
C	-4.009753	-1.632983	0.497702
C	1.075163	-0.269415	-0.383518
C	2.467832	-0.690323	-0.225657
C	0.251885	-2.230011	-1.795977
C	-2.017240	1.236559	2.150304
H	5.002737	-0.467672	0.050708
H	-3.760726	-1.439710	-1.627354
H	-5.184166	-0.648518	-0.988304
H	-3.878902	1.139406	-1.404690
H	5.616025	-1.274617	2.316393
H	4.149770	-2.077358	1.772368
H	4.053183	-0.758519	2.948506
H	6.120235	1.124151	1.565645
H	4.568238	1.656777	2.208703
H	4.989037	1.969099	0.516102
H	-4.638733	-2.520204	0.425686
H	-2.993800	-1.976447	0.687487
H	-4.347914	-1.053516	1.357061
H	0.827919	0.664893	0.101841
H	-0.462878	-2.952884	-1.398281
H	1.245072	-2.655217	-1.741632
H	-0.002216	-2.072122	-2.846095
H	-3.089820	1.434262	2.134301
H	-1.759420	0.747791	3.086727
H	-1.475269	2.180035	2.075574

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	1.924245
P2	O5	1.603976
P2	N7	1.639744
P2	O3	1.637322
O3	C10	1.360446
O4	C8	1.446087
O4	C15	1.331832
O5	C17	1.430762
O6	C15	1.213850
N7	H21	1.010440
N7	C9	1.466103
C8	H18	1.092033
C8	C12	1.513010
C8	C11	1.516089
C9	C13	1.514978
C9	H20	1.088820
C9	H19	1.092862
C10	C16	1.485799
C10	C14	1.343081
C11	H22	1.090311
C11	H24	1.091156
C11	H23	1.089788
C12	H25	1.089813
C12	H26	1.091016
C12	H27	1.090290
C13	H29	1.089103
C13	H30	1.090244
C13	H28	1.089937
C14	H31	1.081496
C14	C15	1.463424
C16	H34	1.091899
C16	H33	1.081746
C16	H32	1.091601
C17	H37	1.090626
C17	H36	1.087315
C17	H35	1.090766

Solvation input


CPCM Dielectric	-0.02987017Eh
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	-1488.52143465	Eh
Nuclear Repulsion	1609.86958262	Eh
Electronic Energy	-3098.39101727	Eh
One Electron Energy	-5245.50890138	Eh
Two Electron Energy	2147.11788412	Eh
Potential Energy	-2972.25719448	Eh
Kinetic Energy	1483.73575983	Eh
Virial Ratio	2.00322542
Dispersion correction	-0.016815829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.26065	-8.13584	-1.87518
y	-9.90911	9.17167	-0.73744
z	11.76705	-10.67592	1.09113
μ [Debye]			5.82437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52143465	Eh
Final Single Point Energy	-1488.53825048
CPCM Dielectric	-0.02987017	Eh
Nuclear Repulsion	1609.86958262	Eh
Dispersion correction	-0.016815829	Eh

Report data

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