Propetamphos_CONF31_octanol

Title:	Propetamphos_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394801
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_CONF31_octanol
S	-1.757926	0.288615	2.043123
P	-2.179057	-0.160265	0.220790
O	-1.307903	-1.404218	-0.413553
O	2.811210	0.687776	-0.105372
O	-3.630325	-0.785781	-0.031007
O	3.032483	-1.478847	-0.620537
N	-2.027360	1.034599	-0.882552
C	4.237241	0.903816	-0.085945
C	-2.051026	2.465368	-0.611640
C	0.041328	-1.519633	-0.526615
C	4.815094	0.461386	1.244724
C	4.437401	2.383524	-0.336581
C	-0.974765	3.189155	-1.395722
C	0.867314	-0.487953	-0.286401
C	2.328753	-0.526074	-0.364945
C	0.389112	-2.902644	-0.944743
C	-4.124256	-1.881315	0.741961
H	4.696671	0.334012	-0.897361
H	-1.898187	2.609579	0.457199
H	-3.034766	2.877282	-0.850555
H	-2.147145	0.776782	-1.855378
H	4.355122	1.003849	2.072726
H	5.885970	0.667365	1.265365
H	4.684493	-0.606837	1.416531
H	4.016109	2.687892	-1.295502
H	5.503025	2.612091	-0.356219
H	3.981075	2.988636	0.449055
H	-1.018296	4.259586	-1.192052
H	0.020237	2.832820	-1.125861
H	-1.104052	3.053786	-2.471028
H	0.459293	0.471089	-0.000676
H	-0.157122	-3.162987	-1.853581
H	0.083142	-3.611713	-0.172275
H	1.448566	-3.028351	-1.128701
H	-5.199754	-1.919450	0.585121
H	-3.681962	-2.822273	0.413075
H	-3.925946	-1.741093	1.805478

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	1.923471
P2	O3	1.645819
P2	O5	1.600266
P2	N7	1.633424
O3	C10	1.358870
O4	C8	1.442434
O4	C15	1.331756
O5	C17	1.428860
O6	C15	1.211751
N7	H21	1.013513
N7	C9	1.456384
C8	C12	1.514073
C8	C11	1.516687
C8	H18	1.092771
C9	H19	1.089299
C9	H20	1.092931
C9	C13	1.515582
C10	C16	1.486104
C10	C14	1.343250
C11	H24	1.089805
C11	H22	1.091525
C11	H23	1.090701
C12	H26	1.090038
C12	H25	1.090714
C12	H27	1.091613
C13	H29	1.090793
C13	H28	1.090504
C13	H30	1.091477
C14	H31	1.080686
C14	C15	1.464045
C16	H34	1.082629
C16	H33	1.092293
C16	H32	1.091850
C17	H36	1.090501
C17	H37	1.090898
C17	H35	1.087543

Solvation input


CPCM Dielectric	-0.02478409Eh
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	-1488.53052980	Eh
Nuclear Repulsion	1612.00997409	Eh
Electronic Energy	-3100.54050389	Eh
One Electron Energy	-5249.60783352	Eh
Two Electron Energy	2149.06732963	Eh
Potential Energy	-2972.27455702	Eh
Kinetic Energy	1483.74402722	Eh
Virial Ratio	2.00322596
Dispersion correction	-0.016400722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.48254	-15.35404	-0.87150
y	9.32902	-8.73675	0.59228
z	-5.08088	3.65789	-1.42299
μ [Debye]			4.50063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5305298	Eh
Final Single Point Energy	-1488.54693052
CPCM Dielectric	-0.02478409	Eh
Nuclear Repulsion	1612.00997409	Eh
Dispersion correction	-0.016400722	Eh

Report data

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