Propetamphos_CONF23_water

Title:	Propetamphos_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394624
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_CONF23_water
S	-3.059138	-0.574476	1.648007
P	-2.369530	-0.146936	-0.096975
O	-0.778977	0.242033	-0.159767
O	3.736279	0.536322	-0.250844
O	-2.360533	-1.313073	-1.196647
O	3.129668	-1.315795	0.849519
N	-3.113672	1.120541	-0.829057
C	5.142682	0.251701	-0.073643
C	-3.592448	2.289326	-0.094921
C	0.332932	-0.454404	0.214577
C	5.857081	1.582829	-0.159968
C	5.614345	-0.726091	-1.132060
C	-2.495367	3.233421	0.359191
C	1.486390	0.178268	-0.062677
C	2.830457	-0.308099	0.240289
C	0.147009	-1.771588	0.873745
C	-3.534983	-2.104016	-1.407904
H	5.295698	-0.174215	0.920327
H	-4.170908	1.938031	0.758710
H	-4.290731	2.808854	-0.750254
H	-2.770081	1.335137	-1.759441
H	5.722137	2.049200	-1.137273
H	6.925432	1.431358	-0.007703
H	5.508715	2.275592	0.606382
H	5.101833	-1.685403	-1.065570
H	6.680422	-0.914526	-1.003253
H	5.465145	-0.321862	-2.134560
H	-1.890799	3.572023	-0.483142
H	-2.929863	4.114052	0.833422
H	-1.833487	2.759727	1.085374
H	1.428031	1.138928	-0.559272
H	-0.350268	-1.645494	1.836241
H	1.095831	-2.265084	1.039786
H	-0.478259	-2.428930	0.269398
H	-4.314982	-1.522265	-1.898837
H	-3.245255	-2.931094	-2.050732
H	-3.917844	-2.500491	-0.466856

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	1.924399
P2	N7	1.642008
P2	O3	1.638627
P2	O5	1.602883
O3	C10	1.364368
O4	C8	1.445814
O4	C15	1.332206
O5	C17	1.431626
O6	C15	1.214965
N7	H21	1.014751
N7	C9	1.460904
C8	H18	1.092151
C8	C11	1.513182
C8	C12	1.516176
C9	C13	1.516944
C9	H20	1.089481
C9	H19	1.089362
C10	C16	1.484602
C10	C14	1.344474
C11	H22	1.091255
C11	H24	1.090216
C11	H23	1.089726
C12	H26	1.090238
C12	H27	1.091177
C12	H25	1.089665
C13	H29	1.090501
C13	H30	1.090785
C13	H28	1.090724
C14	H31	1.082996
C14	C15	1.461115
C16	H32	1.090680
C16	H33	1.082299
C16	H34	1.090089
C17	H37	1.090572
C17	H36	1.086843
C17	H35	1.089884

Solvation input


CPCM Dielectric	-0.02876555Eh
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	-1488.52041662	Eh
Nuclear Repulsion	1573.51684425	Eh
Electronic Energy	-3062.03726087	Eh
One Electron Energy	-5172.62624987	Eh
Two Electron Energy	2110.58898900	Eh
Potential Energy	-2972.26115727	Eh
Kinetic Energy	1483.74074065	Eh
Virial Ratio	2.00322137
Dispersion correction	-0.015896028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.51606	-15.13681	-0.62075
y	6.96157	-5.89342	1.06814
z	-5.90276	3.78630	-2.11646
μ [Debye]			6.22904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52041662	Eh
Final Single Point Energy	-1488.53631265
CPCM Dielectric	-0.02876555	Eh
Nuclear Repulsion	1573.51684425	Eh
Dispersion correction	-0.015896028	Eh

Report data

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