Propetamphos_CONF58_octanol

Title:	Propetamphos_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394737
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_CONF58_octanol
S	-1.204384	2.456608	-0.979113
P	-1.801345	0.699636	-0.470805
O	-1.061335	-0.566900	-1.201063
O	3.213375	0.128769	0.448254
O	-1.538881	0.247211	1.047016
O	2.971572	-1.939555	-0.369498
N	-3.368600	0.412268	-0.812524
C	4.561696	-0.133865	0.891279
C	-4.126116	-0.768065	-0.416556
C	0.182671	-1.078997	-0.993427
C	4.535133	-0.817492	2.245057
C	5.262117	1.207453	0.934902
C	-5.071445	-0.500682	0.739016
C	1.165332	-0.354431	-0.435801
C	2.516040	-0.839809	-0.141891
C	0.227137	-2.480848	-1.485411
C	-1.775368	1.176753	2.106249
H	5.059796	-0.775817	0.161065
H	-3.431336	-1.566490	-0.154597
H	-4.681626	-1.124223	-1.285652
H	-3.873020	1.145835	-1.287939
H	5.555723	-0.984308	2.591935
H	4.041183	-1.788446	2.206479
H	4.026952	-0.199833	2.987836
H	4.797617	1.882291	1.656181
H	5.261599	1.691685	-0.042344
H	6.301543	1.066632	1.232298
H	-4.527624	-0.202889	1.636425
H	-5.783305	0.289024	0.494173
H	-5.641850	-1.399881	0.976390
H	0.980233	0.676272	-0.161594
H	-0.135402	-2.522085	-2.514302
H	-0.440576	-3.103407	-0.885203
H	1.221984	-2.906115	-1.450551
H	-1.703430	0.617198	3.036683
H	-1.023141	1.966492	2.104058
H	-2.767331	1.627631	2.040884

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	1.923978
P2	N7	1.629614
P2	O3	1.638598
P2	O5	1.605415
O3	C10	1.361215
O4	C8	1.443335
O4	C15	1.331424
O5	C17	1.428968
O6	C15	1.211922
N7	H21	1.009247
N7	C9	1.457329
C8	C12	1.513812
C8	H18	1.092437
C8	C11	1.516828
C9	H19	1.090332
C9	H20	1.091223
C9	C13	1.516736
C10	C14	1.342224
C10	C16	1.486342
C11	H23	1.090058
C11	H22	1.090759
C11	H24	1.091545
C12	H25	1.091517
C12	H27	1.090267
C12	H26	1.090638
C13	H29	1.091022
C13	H28	1.090763
C13	H30	1.090994
C14	H31	1.082497
C14	C15	1.465055
C16	H32	1.091674
C16	H34	1.082491
C16	H33	1.092552
C17	H37	1.091583
C17	H35	1.088110
C17	H36	1.090659

Solvation input


CPCM Dielectric	-0.02579701Eh
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	-1488.53171234	Eh
Nuclear Repulsion	1601.70319543	Eh
Electronic Energy	-3090.23490777	Eh
One Electron Energy	-5229.03551008	Eh
Two Electron Energy	2138.80060231	Eh
Potential Energy	-2972.27018625	Eh
Kinetic Energy	1483.73847390	Eh
Virial Ratio	2.00323051
Dispersion correction	-0.016523691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.15438	-5.99922	-1.84485
y	-6.71042	6.24862	-0.46179
z	13.19953	-11.92902	1.27051
μ [Debye]			5.81338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53171234	Eh
Final Single Point Energy	-1488.54823603
CPCM Dielectric	-0.02579701	Eh
Nuclear Repulsion	1601.70319543	Eh
Dispersion correction	-0.016523691	Eh

Report data

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