Propetamphos_CONF105_octanol

Title:	Propetamphos_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394902
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_CONF105_octanol
S	-1.812133	-0.026369	2.214269
P	-2.131271	-0.461361	0.366331
O	-1.204787	-1.662523	-0.261005
O	2.826701	0.538291	0.313488
O	-3.486176	-1.256804	0.046618
O	3.031836	-1.182093	-1.102003
N	-2.057957	0.798434	-0.673965
C	4.220391	0.893266	0.187915
C	-1.611914	2.158499	-0.405964
C	0.112689	-1.596341	-0.589210
C	4.579570	1.639171	1.455383
C	4.438345	1.731283	-1.056837
C	-0.395194	2.548949	-1.223325
C	0.930036	-0.676692	-0.051081
C	2.351173	-0.506786	-0.361498
C	0.435050	-2.658731	-1.576866
C	-4.723449	-0.703953	0.499445
H	4.815490	-0.020962	0.126309
H	-1.398303	2.242826	0.658879
H	-2.436665	2.843968	-0.614213
H	-2.288269	0.601627	-1.641344
H	4.004516	2.561352	1.556479
H	5.636518	1.905440	1.435436
H	4.410473	1.027210	2.342300
H	3.849943	2.650267	-1.021247
H	4.181252	1.191627	-1.968183
H	5.490070	2.011578	-1.128587
H	0.474900	1.944414	-0.966098
H	-0.581424	2.439136	-2.293318
H	-0.143311	3.594508	-1.039208
H	0.543665	0.012121	0.688706
H	-0.110860	-2.476061	-2.505458
H	0.106336	-3.628280	-1.197107
H	1.492742	-2.714327	-1.801129
H	-4.743055	-0.617022	1.587042
H	-4.910282	0.277042	0.057342
H	-5.507731	-1.388625	0.183988

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	1.925082
P2	O5	1.603344
P2	O3	1.641558
P2	N7	1.635443
O3	C10	1.359353
O4	C8	1.443658
O4	C15	1.331885
O5	C17	1.428825
O6	C15	1.211482
N7	C9	1.456213
N7	H21	1.013705
C8	H18	1.092589
C8	C11	1.513889
C8	C12	1.516306
C9	H19	1.089326
C9	H20	1.092451
C9	C13	1.516884
C10	C14	1.342905
C10	C16	1.485952
C11	H24	1.090739
C11	H23	1.090154
C11	H22	1.091478
C12	H27	1.090797
C12	H25	1.091794
C12	H26	1.089898
C13	H30	1.091118
C13	H29	1.091616
C13	H28	1.090271
C14	H31	1.082142
C14	C15	1.464533
C16	H34	1.082634
C16	H32	1.092552
C16	H33	1.091923
C17	H36	1.092114
C17	H37	1.087836
C17	H35	1.091242

Solvation input


CPCM Dielectric	-0.02654068Eh
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	-1488.52968887	Eh
Nuclear Repulsion	1625.42882726	Eh
Electronic Energy	-3113.95851613	Eh
One Electron Energy	-5276.25863633	Eh
Two Electron Energy	2162.30012021	Eh
Potential Energy	-2972.27109699	Eh
Kinetic Energy	1483.74140812	Eh
Virial Ratio	2.00322717
Dispersion correction	-0.017396204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.86829	-14.90175	-1.03346
y	14.71860	-13.19499	1.52361
z	-8.23129	6.71917	-1.51212
μ [Debye]			6.05563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52968887	Eh
Final Single Point Energy	-1488.54708507
CPCM Dielectric	-0.02654068	Eh
Nuclear Repulsion	1625.42882726	Eh
Dispersion correction	-0.017396204	Eh

Report data

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