Mecarbam_CONF346_octanol

Title:	Mecarbam_CONF346_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382412
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_CONF346_octanol
S	0.167147	-1.278832	0.466180
S	-2.782616	-0.074799	1.735796
P	-1.679702	-0.345206	0.179436
O	-1.235674	0.974224	-0.608239
O	-2.286078	-1.250802	-0.991127
O	3.515736	0.741467	-1.168971
O	0.592407	2.073125	1.953820
O	3.156214	-0.653024	0.540939
N	2.024928	1.341829	0.368826
C	0.781830	-0.269219	1.848250
C	1.140740	1.136160	1.419674
C	-2.026801	2.180882	-0.606191
C	-3.219404	-2.323687	-0.748893
C	2.036048	2.652832	-0.279564
C	2.922929	0.372329	-0.050562
C	-3.308321	2.038025	-1.389069
C	-2.562388	-3.549607	-0.164860
C	4.521261	-0.126047	-1.723723
C	3.918928	-1.249134	-2.532571
H	1.621709	-0.807747	2.279711
H	0.006728	-0.194077	2.610257
H	-1.378363	2.931392	-1.055115
H	-2.225136	2.479920	0.424531
H	-3.647423	-2.540965	-1.726475
H	-4.022140	-1.963455	-0.102768
H	1.326856	3.300803	0.221175
H	1.746559	2.567443	-1.324687
H	3.018781	3.114782	-0.213322
H	-3.797508	3.011115	-1.444825
H	-4.005328	1.348263	-0.912270
H	-3.121910	1.699538	-2.408272
H	-2.185562	-3.375412	0.843194
H	-1.742444	-3.906230	-0.788517
H	-3.304239	-4.347165	-0.103284
H	5.169182	-0.502933	-0.931489
H	5.116177	0.528511	-2.358493
H	4.725230	-1.819860	-2.994938
H	3.335713	-1.936399	-1.920891
H	3.283066	-0.866746	-3.331317

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	1.818590
S1	P3	2.089194
S2	P3	1.926602
P3	O5	1.599379
P3	O4	1.599528
O4	C12	1.442882
O5	C13	1.442518
O6	C15	1.318530
O6	C18	1.439240
O7	C11	1.209911
O8	C15	1.206501
N9	C15	1.386442
N9	C11	1.388658
N9	C14	1.462622
C10	H20	1.086999
C10	C11	1.512476
C10	H21	1.089534
C12	H23	1.091397
C12	H22	1.088701
C12	C16	1.508509
C13	C17	1.508524
C13	H24	1.089071
C13	H25	1.091618
C14	H28	1.087911
C14	H27	1.087831
C14	H26	1.083309
C16	H30	1.090380
C16	H31	1.089999
C16	H29	1.090558
C17	H32	1.090190
C17	H34	1.090978
C17	H33	1.090154
C18	H35	1.090633
C18	C19	1.509425
C18	H36	1.088717
C19	H37	1.090704
C19	H39	1.090200
C19	H38	1.089323

Solvation input


CPCM Dielectric	-0.02654625Eh
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	-1961.99436441	Eh
Nuclear Repulsion	2159.34981069	Eh
Electronic Energy	-4121.34417511	Eh
One Electron Energy	-6997.17095110	Eh
Two Electron Energy	2875.82677600	Eh
Potential Energy	-3918.36393462	Eh
Kinetic Energy	1956.36957021	Eh
Virial Ratio	2.00287512
Dispersion correction	-0.020697599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.41660	-0.53124	0.88536
y	-1.03092	0.99797	-0.03295
z	-15.10883	12.81238	-2.29644
μ [Debye]			6.25644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99436441	Eh
Final Single Point Energy	-1962.01506201
CPCM Dielectric	-0.02654625	Eh
Nuclear Repulsion	2159.34981069	Eh
Dispersion correction	-0.020697599	Eh

Report data

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