Propetamphos_CONF133_water

Title:	Propetamphos_CONF133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394674
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_CONF133_water
S	-2.724695	-0.414675	1.852867
P	-2.233858	-0.036994	0.028383
O	-0.635058	0.222936	-0.224479
O	3.885890	0.451163	-0.098222
O	-2.449182	-1.205420	-1.047758
O	3.223372	-1.579907	0.564277
N	-2.958429	1.274513	-0.626406
C	5.282803	0.095555	0.022062
C	-3.341190	2.478895	0.103251
C	0.455340	-0.541718	0.080052
C	6.036463	1.393884	0.211309
C	5.739112	-0.658692	-1.211142
C	-4.622636	3.066102	-0.449538
C	1.625147	0.112535	-0.025784
C	2.954074	-0.457426	0.186091
C	0.228074	-1.964085	0.438681
C	-3.723842	-1.848889	-1.155802
H	5.413823	-0.527931	0.909008
H	-2.539489	3.220225	0.063789
H	-3.474694	2.210371	1.150308
H	-2.806406	1.415186	-1.620094
H	7.097903	1.180173	0.336365
H	5.700382	1.926938	1.100883
H	5.928075	2.052414	-0.651889
H	5.191937	-1.589723	-1.354810
H	6.794651	-0.912263	-1.109516
H	5.627012	-0.049125	-2.109043
H	-4.887145	3.968750	0.101961
H	-4.515378	3.341035	-1.500020
H	-5.449866	2.361679	-0.363494
H	1.594632	1.154942	-0.317371
H	1.158969	-2.468470	0.663469
H	-0.258033	-2.492954	-0.381779
H	-0.423556	-2.041360	1.310325
H	-3.586041	-2.711318	-1.802174
H	-4.079950	-2.185914	-0.181570
H	-4.462034	-1.181082	-1.599399

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	1.926734
P2	N7	1.635177
P2	O3	1.639410
P2	O5	1.603017
O3	C10	1.366163
O4	C8	1.446475
O4	C15	1.332159
O5	C17	1.431951
O6	C15	1.214706
N7	H21	1.015045
N7	C9	1.459261
C8	C11	1.513101
C8	C12	1.515882
C8	H18	1.092050
C9	H19	1.092635
C9	H20	1.089154
C9	C13	1.514098
C10	C16	1.484383
C10	C14	1.344506
C11	H22	1.089939
C11	H23	1.090155
C11	H24	1.091110
C12	H27	1.091038
C12	H26	1.090316
C12	H25	1.089431
C13	H29	1.091148
C13	H30	1.089920
C13	H28	1.090362
C14	H31	1.082851
C14	C15	1.461435
C16	H33	1.090485
C16	H32	1.082358
C16	H34	1.091035
C17	H35	1.086540
C17	H37	1.089804
C17	H36	1.090654

Solvation input


CPCM Dielectric	-0.02926246Eh
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	-1488.52014801	Eh
Nuclear Repulsion	1555.97383750	Eh
Electronic Energy	-3044.49398551	Eh
One Electron Energy	-5137.57345848	Eh
Two Electron Energy	2093.07947297	Eh
Potential Energy	-2972.24864328	Eh
Kinetic Energy	1483.72849526	Eh
Virial Ratio	2.00322947
Dispersion correction	-0.015297649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.50551	-10.45056	-0.94505
y	6.50328	-5.31396	1.18932
z	-7.60363	5.50922	-2.09440
μ [Debye]			6.57640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52014801	Eh
Final Single Point Energy	-1488.53544566
CPCM Dielectric	-0.02926246	Eh
Nuclear Repulsion	1555.9738375	Eh
Dispersion correction	-0.015297649	Eh

Report data

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