Mecarbam_CONF839_octanol

Title:	Mecarbam_CONF839_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382361
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Mecarbam_CONF839_octanol
S	0.110334	-1.346949	0.792186
S	-2.778682	0.174398	1.817356
P	-1.694621	-0.406953	0.333465
O	-1.212685	0.731396	-0.680716
O	-2.334666	-1.479851	-0.663550
O	3.616071	0.418847	-1.087220
O	0.618251	2.189789	1.717719
O	3.091595	-0.805858	0.702648
N	2.033048	1.194729	0.268385
C	0.766285	-0.141923	1.987004
C	1.146663	1.169611	1.338152
C	-1.965916	1.945522	-0.888933
C	-3.150710	-2.580530	-0.214338
C	2.068323	2.396577	-0.565255
C	2.930444	0.169617	0.011054
C	-3.250240	1.710489	-1.645713
C	-4.294877	-2.760644	-1.177350
C	4.648214	-0.515085	-1.452217
C	5.275321	-0.020419	-2.729598
H	1.601578	-0.623317	2.489306
H	0.003408	0.071145	2.735020
H	-1.293263	2.589432	-1.453682
H	-2.157872	2.421580	0.074466
H	-3.522853	-2.386291	0.793897
H	-2.521272	-3.470874	-0.175604
H	1.295369	3.080023	-0.236070
H	1.878564	2.143178	-1.605753
H	3.026249	2.907335	-0.485382
H	-3.714874	2.674420	-1.858108
H	-3.966250	1.124528	-1.068501
H	-3.072165	1.208435	-2.596885
H	-3.943044	-2.944309	-2.192951
H	-4.950534	-1.889524	-1.186126
H	-4.887677	-3.622734	-0.869756
H	4.213815	-1.506969	-1.588147
H	5.386321	-0.571426	-0.649823
H	4.553620	0.018134	-3.546003
H	5.718188	0.968348	-2.607101
H	6.070285	-0.706828	-3.021017

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	C10	1.819327
S1	P3	2.086116
S2	P3	1.927457
P3	O5	1.598376
P3	O4	1.598957
O4	C12	1.443888
O5	C13	1.441948
O6	C15	1.318486
O6	C18	1.439017
O7	C11	1.209981
O8	C15	1.206575
N9	C15	1.386504
N9	C11	1.389500
N9	C14	1.463092
C10	H20	1.087089
C10	C11	1.511892
C10	H21	1.089453
C12	H23	1.091612
C12	H22	1.089047
C12	C16	1.509120
C13	H25	1.091057
C13	H24	1.092134
C13	C17	1.506304
C14	H28	1.088520
C14	H27	1.087592
C14	H26	1.083014
C16	H30	1.090502
C16	H31	1.090182
C16	H29	1.090944
C17	H32	1.090397
C17	H33	1.090327
C17	H34	1.090516
C18	H36	1.091702
C18	C19	1.506539
C18	H35	1.091336
C19	H39	1.089977
C19	H37	1.090347
C19	H38	1.090320

Solvation input


CPCM Dielectric	-0.02760676Eh
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	-1961.99589898	Eh
Nuclear Repulsion	2128.75194500	Eh
Electronic Energy	-4090.74784398	Eh
One Electron Energy	-6935.88537651	Eh
Two Electron Energy	2845.13753254	Eh
Potential Energy	-3918.35535584	Eh
Kinetic Energy	1956.35945686	Eh
Virial Ratio	2.00288109
Dispersion correction	-0.019817887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.35347	-0.30153	1.05195
y	1.73644	-1.99896	-0.26252
z	-19.01774	16.76377	-2.25397
μ [Debye]			6.35748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99589898	Eh
Final Single Point Energy	-1962.01571687
CPCM Dielectric	-0.02760676	Eh
Nuclear Repulsion	2128.751945	Eh
Dispersion correction	-0.019817887	Eh

Report data

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