Propetamphos_CONF249_octanol

Title:	Propetamphos_CONF249_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394829
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_CONF249_octanol
S	-2.865612	-2.106085	-0.116495
P	-2.169133	-0.315243	0.009922
O	-0.946193	-0.088641	1.064715
O	3.371165	0.513791	-0.326478
O	-1.440517	0.260863	-1.297710
O	3.130420	-1.494966	0.630750
N	-3.279186	0.799259	0.458888
C	4.788874	0.322528	-0.526692
C	-2.993783	2.210981	0.696399
C	0.287679	-0.692962	0.998214
C	5.541455	0.683685	0.739067
C	5.171474	1.199163	-1.699598
C	-4.183267	3.072296	0.321561
C	1.263331	-0.008600	0.389575
C	2.660360	-0.440017	0.267208
C	0.335827	-2.000992	1.696730
C	-2.103683	0.224025	-2.561601
H	4.974275	-0.723141	-0.782719
H	-2.128603	2.499580	0.099459
H	-2.725659	2.376101	1.743234
H	-4.091257	0.433186	0.937109
H	6.612683	0.557993	0.577111
H	5.261649	0.049267	1.580199
H	5.365685	1.724209	1.018760
H	4.991542	2.255042	-1.490527
H	4.620411	0.925735	-2.600459
H	6.233303	1.078859	-1.914055
H	-4.429369	2.971759	-0.735927
H	-5.067315	2.805058	0.902580
H	-3.964842	4.121467	0.520267
H	1.023367	0.957577	-0.036516
H	-0.103580	-1.902009	2.691285
H	1.343333	-2.387363	1.792932
H	-0.268009	-2.733194	1.155348
H	-2.986864	0.865376	-2.566101
H	-1.395048	0.591546	-3.300978
H	-2.396886	-0.793166	-2.826411

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	1.925663
P2	N7	1.635819
P2	O3	1.630803
P2	O5	1.603958
O3	C10	1.375524
O4	C8	1.444495
O4	C15	1.329457
O5	C17	1.427784
O6	C15	1.210800
N7	C9	1.459735
N7	H21	1.011021
C8	H18	1.092404
C8	C12	1.513466
C8	C11	1.516232
C9	H20	1.093169
C9	C13	1.515665
C9	H19	1.090029
C10	C16	1.483639
C10	C14	1.338167
C11	H22	1.090668
C11	H24	1.091702
C11	H23	1.090083
C12	H27	1.089929
C12	H25	1.091314
C12	H26	1.090864
C13	H30	1.089933
C13	H28	1.090392
C13	H29	1.091119
C14	C15	1.467237
C14	H31	1.082882
C16	H32	1.091795
C16	H33	1.083331
C16	H34	1.092626
C17	H37	1.091224
C17	H36	1.088078
C17	H35	1.091494

Solvation input


CPCM Dielectric	-0.02433416Eh
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	-1488.53107509	Eh
Nuclear Repulsion	1582.22746435	Eh
Electronic Energy	-3070.75853944	Eh
One Electron Energy	-5190.01271016	Eh
Two Electron Energy	2119.25417072	Eh
Potential Energy	-2972.27481314	Eh
Kinetic Energy	1483.74373805	Eh
Virial Ratio	2.00322653
Dispersion correction	-0.015991132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.18833	-12.59780	-0.40947
y	15.57091	-12.99033	2.58059
z	-3.33856	2.89091	-0.44766
μ [Debye]			6.73816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53107509	Eh
Final Single Point Energy	-1488.54706623
CPCM Dielectric	-0.02433416	Eh
Nuclear Repulsion	1582.22746435	Eh
Dispersion correction	-0.015991132	Eh

Report data

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