Propetamphos_CONF24_octanol

Title:	Propetamphos_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394833
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_CONF24_octanol
S	-1.563001	0.061035	2.466326
P	-2.033649	0.044362	0.601937
O	-1.280916	-1.114400	-0.293325
O	3.067477	0.321400	0.419660
O	-3.533239	-0.380528	0.241983
O	2.928309	-1.067292	-1.328576
N	-1.800614	1.442895	-0.198781
C	4.499499	0.444478	0.294074
C	-2.123860	1.688207	-1.599897
C	0.031983	-1.221132	-0.621475
C	5.013134	0.793857	1.674393
C	4.840572	1.502131	-0.737413
C	-3.401728	2.484139	-1.782272
C	0.969265	-0.411153	-0.102101
C	2.395998	-0.450156	-0.431115
C	0.208634	-2.339441	-1.585670
C	-4.080697	-1.635654	0.649095
H	4.914838	-0.518738	-0.011723
H	-2.198473	0.731591	-2.117384
H	-1.281643	2.213765	-2.052993
H	-1.562831	2.249448	0.360269
H	6.100498	0.868449	1.653188
H	4.749299	0.027928	2.404702
H	4.619433	1.751199	2.020476
H	4.467319	1.245247	-1.728898
H	5.923878	1.605110	-0.812057
H	4.431320	2.473933	-0.455516
H	-3.341204	3.450001	-1.278195
H	-3.580050	2.674895	-2.841372
H	-4.264609	1.948150	-1.386589
H	0.694114	0.325045	0.641308
H	-0.304742	-2.109015	-2.522236
H	-0.249545	-3.244979	-1.182934
H	1.248900	-2.543334	-1.805911
H	-5.161546	-1.553637	0.560597
H	-3.730830	-2.442207	0.004472
H	-3.828678	-1.864778	1.685762

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	1.922949
P2	O3	1.646460
P2	O5	1.599646
P2	N7	1.628296
O3	C10	1.357490
O4	C15	1.330414
O4	C8	1.442778
O5	C17	1.428563
O6	C15	1.212290
N7	H21	1.009755
N7	C9	1.458695
C8	C11	1.513660
C8	C12	1.516221
C8	H18	1.092613
C9	H19	1.090172
C9	H20	1.091255
C9	C13	1.516481
C10	C16	1.487109
C10	C14	1.343247
C11	H22	1.090126
C11	H24	1.091457
C11	H23	1.090691
C12	H26	1.090747
C12	H27	1.091491
C12	H25	1.090115
C13	H30	1.090144
C13	H29	1.090816
C13	H28	1.091167
C14	H31	1.081828
C14	C15	1.464697
C16	H33	1.091844
C16	H34	1.082697
C16	H32	1.092615
C17	H35	1.087563
C17	H37	1.091187
C17	H36	1.090171

Solvation input


CPCM Dielectric	-0.02509989Eh
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	-1488.53263332	Eh
Nuclear Repulsion	1603.61739016	Eh
Electronic Energy	-3092.15002348	Eh
One Electron Energy	-5232.71111067	Eh
Two Electron Energy	2140.56108719	Eh
Potential Energy	-2972.27741131	Eh
Kinetic Energy	1483.74477799	Eh
Virial Ratio	2.00322687
Dispersion correction	-0.016470566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.76727	-10.56535	-0.79808
y	6.43293	-5.75991	0.67301
z	-10.19391	8.97830	-1.21561
μ [Debye]			4.07291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53263332	Eh
Final Single Point Energy	-1488.54910389
CPCM Dielectric	-0.02509989	Eh
Nuclear Repulsion	1603.61739016	Eh
Dispersion correction	-0.016470566	Eh

Report data

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