Propetamphos_CONF8_octanol

Title:	Propetamphos_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394715
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_CONF8_octanol
S	-2.843418	-0.585726	1.719238
P	-2.266420	-0.034163	-0.031463
O	-0.686214	-0.278691	-0.381713
O	3.817349	-0.728222	-0.474514
O	-2.877678	-0.868547	-1.257119
O	3.231750	0.646208	1.190045
N	-2.514531	1.543989	-0.402880
C	5.223842	-0.572662	-0.186736
C	-3.660579	2.303929	0.090428
C	0.434146	0.153644	0.262319
C	5.751624	0.687114	-0.844966
C	5.904187	-1.822148	-0.703158
C	-4.969960	1.969627	-0.598614
C	1.575361	-0.366706	-0.219833
C	2.923896	-0.071275	0.262306
C	0.267236	1.126512	1.370861
C	-2.880151	-2.298459	-1.260660
H	5.361113	-0.510840	0.895345
H	-3.418642	3.358442	-0.042713
H	-3.741221	2.136173	1.164273
H	-2.180610	1.836514	-1.314841
H	5.262538	1.585187	-0.467660
H	5.620073	0.651118	-1.927847
H	6.818604	0.787038	-0.641677
H	5.788104	-1.928999	-1.783094
H	5.512855	-2.719288	-0.221836
H	6.971374	-1.771581	-0.485988
H	-5.269195	0.937209	-0.410934
H	-5.767137	2.616096	-0.228731
H	-4.899914	2.111831	-1.678012
H	1.503412	-1.065960	-1.044154
H	-0.263358	0.664772	2.205465
H	-0.324585	1.982723	1.045897
H	1.224108	1.483060	1.730617
H	-3.267784	-2.697731	-0.322289
H	-3.531304	-2.610916	-2.073942
H	-1.878501	-2.694094	-1.434616

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	1.924085
P2	N7	1.640144
P2	O3	1.636924
P2	O5	1.603766
O3	C10	1.362680
O4	C15	1.331443
O4	C8	1.444035
O5	C17	1.429919
O6	C15	1.212541
N7	H21	1.014272
N7	C9	1.460920
C8	H18	1.092504
C8	C12	1.513531
C8	C11	1.516198
C9	H19	1.090072
C9	H20	1.089857
C9	C13	1.516910
C10	C16	1.484317
C10	C14	1.343729
C11	H24	1.090760
C11	H22	1.090000
C11	H23	1.091436
C12	H27	1.090233
C12	H25	1.091400
C12	H26	1.090721
C13	H30	1.090976
C13	H29	1.090975
C13	H28	1.091170
C14	C15	1.462287
C14	H31	1.083346
C16	H32	1.091466
C16	H34	1.082661
C16	H33	1.090390
C17	H36	1.087684
C17	H37	1.090913
C17	H35	1.090971

Solvation input


CPCM Dielectric	-0.02385984Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52889499	Eh
Nuclear Repulsion	1568.52582943	Eh
Electronic Energy	-3057.05472443	Eh
One Electron Energy	-5162.44804318	Eh
Two Electron Energy	2105.39331875	Eh
Potential Energy	-2972.27643227	Eh
Kinetic Energy	1483.74753728	Eh
Virial Ratio	2.00322249
Dispersion correction	-0.015892241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.34845	-11.62607	-0.27762
y	3.95522	-3.50697	0.44824
z	-6.93709	4.99485	-1.94223
μ [Debye]			5.11544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52889499	Eh
Final Single Point Energy	-1488.54478723
CPCM Dielectric	-0.02385984	Eh
Nuclear Repulsion	1568.52582943	Eh
Dispersion correction	-0.015892241	Eh

Report data

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