Propetamphos_CONF232_octanol

Title:	Propetamphos_CONF232_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394838
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_CONF232_octanol
S	-2.651521	-2.086145	-0.571434
P	-2.117096	-0.290551	-0.124231
O	-0.997483	-0.145725	1.052931
O	3.343702	0.485048	-0.255524
O	-1.349616	0.523278	-1.274875
O	3.132925	-1.468562	0.815852
N	-3.338981	0.669002	0.389914
C	4.762727	0.308059	-0.456254
C	-3.166173	2.031760	0.887162
C	0.248442	-0.731389	1.030012
C	5.519977	0.747645	0.781052
C	5.116107	1.130554	-1.677177
C	-4.403870	2.862488	0.616980
C	1.240185	-0.033845	0.463995
C	2.645617	-0.448051	0.383782
C	0.275602	-2.046089	1.715575
C	-1.908745	0.599470	-2.586905
H	4.964768	-0.746264	-0.659574
H	-2.306942	2.480563	0.388268
H	-2.945127	2.025235	1.957877
H	-4.149230	0.180588	0.747726
H	5.332517	1.799142	1.005794
H	6.591302	0.627373	0.615626
H	5.256353	0.155081	1.657077
H	4.562218	0.798826	-2.556301
H	6.178571	1.022771	-1.897318
H	4.913522	2.191650	-1.520582
H	-4.273265	3.869894	1.013944
H	-4.602678	2.942121	-0.452160
H	-5.285072	2.432235	1.096662
H	1.007358	0.931802	0.034241
H	1.274503	-2.456720	1.796395
H	-0.354713	-2.755627	1.174455
H	-0.147888	-1.945988	2.717310
H	-2.794598	1.236500	-2.599668
H	-1.147361	1.033537	-3.230638
H	-2.171627	-0.389595	-2.964638

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	1.926073
P2	O3	1.631018
P2	N7	1.636487
P2	O5	1.604782
O3	C10	1.376901
O4	C8	1.444039
O4	C15	1.329176
O5	C17	1.428234
O6	C15	1.210618
N7	H21	1.011475
N7	C9	1.460900
C8	H18	1.092592
C8	C12	1.513945
C8	C11	1.515780
C9	H20	1.093314
C9	C13	1.514926
C9	H19	1.090228
C10	C16	1.482960
C10	C14	1.338095
C11	H23	1.090673
C11	H22	1.091465
C11	H24	1.089977
C12	H26	1.090371
C12	H27	1.091553
C12	H25	1.090732
C13	H29	1.090379
C13	H28	1.090644
C13	H30	1.091664
C14	C15	1.467392
C14	H31	1.082299
C16	H34	1.092171
C16	H32	1.083030
C16	H33	1.092498
C17	H36	1.087434
C17	H37	1.090889
C17	H35	1.091195

Solvation input


CPCM Dielectric	-0.02400349Eh
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	-1488.53109995	Eh
Nuclear Repulsion	1584.06097353	Eh
Electronic Energy	-3072.59207348	Eh
One Electron Energy	-5193.71099343	Eh
Two Electron Energy	2121.11891996	Eh
Potential Energy	-2972.27429102	Eh
Kinetic Energy	1483.74319108	Eh
Virial Ratio	2.00322691
Dispersion correction	-0.015922185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.12511	-11.68657	-0.56145
y	15.27447	-12.77797	2.49651
z	-1.49640	1.26305	-0.23335
μ [Debye]			6.53110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53109995	Eh
Final Single Point Energy	-1488.54702213
CPCM Dielectric	-0.02400349	Eh
Nuclear Repulsion	1584.06097353	Eh
Dispersion correction	-0.015922185	Eh

Report data

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