Phosmet_CONF26_octanol

Title:	Phosmet_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381205
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H12NO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Phosmet_CONF26_octanol
S	-1.967740	-0.343847	1.763002
S	-3.744349	1.029598	-0.656783
P	-2.015076	0.334189	-0.197829
O	0.982158	-2.513795	-0.416993
O	1.028111	0.989364	2.496589
O	-1.441391	-0.841660	-1.120784
O	-0.786606	1.358050	-0.228521
N	0.691646	-0.866241	1.177559
C	2.348679	-0.516159	-0.362226
C	2.366077	0.551042	0.520880
C	1.284487	-1.451350	0.059772
C	1.314411	0.326343	1.535581
C	-0.450793	-1.395081	1.843203
C	3.221337	-0.590688	-1.426664
C	3.255055	1.594146	0.377117
C	4.120025	0.461416	-1.586060
C	4.136390	1.534343	-0.700129
C	-2.267862	-1.931476	-1.534255
C	-0.412220	2.011031	-1.448977
H	-0.674793	-2.375493	1.431994
H	-0.267607	-1.507015	2.912112
H	3.209973	-1.425844	-2.114764
H	3.269265	2.428114	1.066462
H	4.818373	0.445212	-2.412321
H	4.847212	2.335533	-0.852789
H	-1.647615	-2.579187	-2.148243
H	-3.112996	-1.577366	-2.124709
H	-2.639581	-2.498297	-0.679257
H	-1.281491	2.433143	-1.955606
H	0.100478	1.322649	-2.120333
H	0.263519	2.817726	-1.177015

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	P3	2.075291
S1	C13	1.847337
S2	P3	1.919536
P3	O6	1.601119
P3	O7	1.599491
O4	C11	1.203120
O5	C12	1.202124
O6	C18	1.428885
O7	C19	1.433897
N8	C11	1.394009
N8	C12	1.392219
N8	C13	1.424051
C9	C11	1.478232
C9	C14	1.378447
C9	C10	1.385315
C10	C15	1.378048
C10	C12	1.478550
C13	H21	1.090254
C13	H20	1.086497
C14	H22	1.082172
C14	C16	1.392828
C15	H23	1.082082
C15	C17	1.393121
C16	H24	1.081970
C16	C17	1.391515
C17	H25	1.081887
C18	H28	1.091092
C18	H26	1.086838
C18	H27	1.090083
C19	H31	1.086896
C19	H30	1.089701
C19	H29	1.091093

Solvation input


CPCM Dielectric	-0.03091962Eh
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	-1920.02370247	Eh
Nuclear Repulsion	2020.55746785	Eh
Electronic Energy	-3940.58117032	Eh
One Electron Energy	-6660.34218039	Eh
Two Electron Energy	2719.76101007	Eh
Potential Energy	-3834.73761740	Eh
Kinetic Energy	1914.71391493	Eh
Virial Ratio	2.00277315
Dispersion correction	-0.018974196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.59564	-5.83107	2.76457
y	-0.86804	0.31860	-0.54943
z	-9.85961	8.38352	-1.47610
μ [Debye]			8.08738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.02370247	Eh
Final Single Point Energy	-1920.04267666
CPCM Dielectric	-0.03091962	Eh
Nuclear Repulsion	2020.55746785	Eh
Dispersion correction	-0.018974196	Eh

Report data

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