Propetamphos_CONF295_octanol

Title:	Propetamphos_CONF295_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394808
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_CONF295_octanol
S	-1.151095	1.703501	1.547498
P	-1.872303	0.606964	0.140043
O	-0.887256	0.262137	-1.114569
O	3.505604	0.175908	0.233578
O	-2.242257	-0.905880	0.530795
O	2.918663	-1.774463	-0.690449
N	-3.190471	1.248859	-0.584347
C	4.858341	-0.272722	0.469844
C	-3.878662	0.665836	-1.731818
C	0.247383	-0.512118	-1.045285
C	4.920268	-1.107477	1.734227
C	5.705963	0.977733	0.561824
C	-5.364498	0.957683	-1.672309
C	1.333515	0.013253	-0.465771
C	2.636461	-0.650320	-0.339987
C	0.068682	-1.823245	-1.717502
C	-3.056846	-1.174964	1.672396
H	5.188007	-0.868729	-0.384572
H	-3.716264	-0.412002	-1.727687
H	-3.456838	1.046139	-2.665797
H	-3.310787	2.244881	-0.460953
H	5.950641	-1.414418	1.918104
H	4.318698	-2.013136	1.661466
H	4.582387	-0.535989	2.600532
H	5.414006	1.601979	1.408217
H	5.639331	1.575176	-0.348186
H	6.751217	0.699588	0.697788
H	-5.559924	2.031262	-1.679866
H	-5.867169	0.526078	-2.538131
H	-5.814398	0.536364	-0.772741
H	1.266320	1.013688	-0.058560
H	-0.625415	-2.445631	-1.148264
H	0.998955	-2.365247	-1.834278
H	-0.375013	-1.671753	-2.703344
H	-2.589288	-0.807984	2.586667
H	-4.046405	-0.727021	1.568327
H	-3.162061	-2.255613	1.736012

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	1.924439
P2	N7	1.635340
P2	O5	1.605693
P2	O3	1.631954
O3	C10	1.375382
O4	C8	1.444641
O4	C15	1.329300
O5	C17	1.428011
O6	C15	1.210851
N7	H21	1.010822
N7	C9	1.459525
C8	C12	1.513460
C8	C11	1.516349
C8	H18	1.092671
C9	H20	1.093107
C9	C13	1.515396
C9	H19	1.090011
C10	C14	1.338482
C10	C16	1.484205
C11	H22	1.090730
C11	H24	1.091442
C11	H23	1.089678
C12	H27	1.090141
C12	H25	1.091468
C12	H26	1.090640
C13	H30	1.090478
C13	H28	1.091247
C13	H29	1.090233
C14	H31	1.082223
C14	C15	1.467590
C16	H34	1.091650
C16	H33	1.082964
C16	H32	1.092322
C17	H35	1.090494
C17	H36	1.091197
C17	H37	1.087621

Solvation input


CPCM Dielectric	-0.02440524Eh
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	-1488.53144419	Eh
Nuclear Repulsion	1585.86555856	Eh
Electronic Energy	-3074.39700274	Eh
One Electron Energy	-5197.53785342	Eh
Two Electron Energy	2123.14085067	Eh
Potential Energy	-2972.27673967	Eh
Kinetic Energy	1483.74529548	Eh
Virial Ratio	2.00322572
Dispersion correction	-0.016081318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.94174	-4.64337	-1.70163
y	-5.59149	5.39275	-0.19874
z	-1.97924	1.24046	-0.73878
μ [Debye]			4.74224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53144419	Eh
Final Single Point Energy	-1488.54752551
CPCM Dielectric	-0.02440524	Eh
Nuclear Repulsion	1585.86555856	Eh
Dispersion correction	-0.016081318	Eh

Report data

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