Propetamphos_CONF382_octanol

Title:	Propetamphos_CONF382_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394775
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_CONF382_octanol
S	-1.840150	0.224343	2.343564
P	-2.118391	0.092202	0.442746
O	-1.036446	-0.855664	-0.340823
O	3.161618	-0.207799	0.093691
O	-3.445253	-0.657648	-0.052585
O	2.849469	1.476294	-1.341015
N	-2.129745	1.526582	-0.335608
C	4.583479	0.045887	0.181467
C	-2.366454	1.726708	-1.760679
C	0.321362	-0.782487	-0.128166
C	5.304676	-0.586337	-0.992269
C	5.029514	-0.527422	1.508710
C	-3.790960	2.136300	-2.081950
C	0.981062	0.230344	-0.705664
C	2.413388	0.551981	-0.688407
C	0.803353	-1.920679	0.692827
C	-3.717468	-2.007413	0.329257
H	4.747777	1.125843	0.180804
H	-2.105664	0.810859	-2.291836
H	-1.669269	2.490208	-2.110554
H	-2.207825	2.344391	0.251401
H	4.990789	-0.164974	-1.946755
H	5.144222	-1.665520	-1.019397
H	6.376950	-0.411340	-0.895522
H	6.092789	-0.332248	1.649736
H	4.880865	-1.607846	1.552624
H	4.496349	-0.069582	2.342601
H	-3.893436	2.333895	-3.150142
H	-4.502666	1.355293	-1.814438
H	-4.068926	3.047368	-1.549551
H	0.408039	0.929408	-1.301373
H	0.431139	-1.811454	1.714789
H	1.881800	-2.007575	0.721880
H	0.388511	-2.851431	0.301553
H	-3.085073	-2.707404	-0.217556
H	-3.575764	-2.154061	1.401261
H	-4.757950	-2.203133	0.081124

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	1.925614
P2	O3	1.637997
P2	O5	1.602558
P2	N7	1.631996
O3	C10	1.376307
O4	C15	1.322419
O4	C8	1.446980
O5	C17	1.428905
O6	C15	1.212608
N7	C9	1.458393
N7	H21	1.009697
C8	H18	1.092382
C8	C11	1.515747
C8	C12	1.513012
C9	H19	1.090375
C9	C13	1.516640
C9	H20	1.091518
C10	C16	1.483855
C10	C14	1.339602
C11	H24	1.090759
C11	H23	1.091383
C11	H22	1.089548
C12	H25	1.090199
C12	H26	1.091486
C12	H27	1.090530
C13	H28	1.091137
C13	H29	1.089982
C13	H30	1.091219
C14	C15	1.468096
C14	H31	1.082550
C16	H34	1.091553
C16	H33	1.082332
C16	H32	1.093106
C17	H37	1.087419
C17	H36	1.091228
C17	H35	1.090374

Solvation input


CPCM Dielectric	-0.02534335Eh
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	-1488.52971110	Eh
Nuclear Repulsion	1606.37535537	Eh
Electronic Energy	-3094.90506647	Eh
One Electron Energy	-5238.07236073	Eh
Two Electron Energy	2143.16729427	Eh
Potential Energy	-2972.26726150	Eh
Kinetic Energy	1483.73755040	Eh
Virial Ratio	2.00322979
Dispersion correction	-0.017277272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.63588	-11.89478	-0.25891
y	-4.07128	3.00108	-1.07020
z	-6.71916	6.01005	-0.70912
μ [Debye]			3.32889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5297111	Eh
Final Single Point Energy	-1488.54698837
CPCM Dielectric	-0.02534335	Eh
Nuclear Repulsion	1606.37535537	Eh
Dispersion correction	-0.017277272	Eh

Report data

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