Phosmet_CONF51_octanol

Title:	Phosmet_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381195
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_CONF51_octanol
S	-0.992505	0.146394	-1.082797
S	-3.847339	1.711969	-1.466104
P	-2.901986	0.492122	-0.326546
O	1.880389	-2.379610	-1.195031
O	0.930396	0.877253	1.842952
O	-2.729698	0.881811	1.213253
O	-3.538408	-0.951441	-0.067026
N	1.071151	-0.838160	0.315169
C	3.341898	-0.884705	0.034089
C	3.053712	0.112895	0.952364
C	2.068277	-1.498253	-0.398277
C	1.588483	0.156598	1.139163
C	-0.324948	-1.066731	0.141570
C	4.635228	-1.163036	-0.350867
C	4.046252	0.879602	1.523462
C	5.646965	-0.393223	0.218871
C	5.357499	0.610692	1.137946
C	-2.294680	2.200459	1.561566
C	-3.943472	-1.754774	-1.178915
H	-0.485698	-2.075295	-0.229359
H	-0.838492	-0.957174	1.093914
H	4.859904	-1.942255	-1.067159
H	3.821271	1.660145	2.238252
H	6.676397	-0.576050	-0.059138
H	6.166669	1.192612	1.558831
H	-2.090863	2.187495	2.629575
H	-3.075392	2.931603	1.351252
H	-1.384836	2.482823	1.029127
H	-4.744295	-1.272103	-1.739951
H	-4.307345	-2.692746	-0.768072
H	-3.107437	-1.960767	-1.849785

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	C13	1.848345
S1	P3	2.082681
S2	P3	1.918414
P3	O6	1.597661
P3	O7	1.598830
O4	C11	1.202875
O5	C12	1.203221
O6	C18	1.431571
O7	C19	1.430286
N8	C13	1.425298
N8	C11	1.392476
N8	C12	1.391453
C9	C14	1.377810
C9	C11	1.478341
C9	C10	1.386177
C10	C15	1.378089
C10	C12	1.477735
C13	H21	1.087515
C13	H20	1.086568
C14	C16	1.393135
C14	H22	1.082005
C15	H23	1.082030
C15	C17	1.392948
C16	C17	1.391522
C16	H24	1.081871
C17	H25	1.081911
C18	H26	1.087360
C18	H27	1.090099
C18	H28	1.091346
C19	H30	1.086732
C19	H31	1.091538
C19	H29	1.090436

Solvation input


CPCM Dielectric	-0.02875197Eh
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	-1920.02720510	Eh
Nuclear Repulsion	1889.43273511	Eh
Electronic Energy	-3809.45994021	Eh
One Electron Energy	-6397.96159332	Eh
Two Electron Energy	2588.50165311	Eh
Potential Energy	-3834.74236518	Eh
Kinetic Energy	1914.71516008	Eh
Virial Ratio	2.00277433
Dispersion correction	-0.014897509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.26540	-1.69512	2.57028
y	-1.58665	0.81795	-0.76869
z	4.22659	-3.14362	1.08298
μ [Debye]			7.35368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.0272051	Eh
Final Single Point Energy	-1920.04210261
CPCM Dielectric	-0.02875197	Eh
Nuclear Repulsion	1889.43273511	Eh
Dispersion correction	-0.014897509	Eh

Report data

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