Mecarbam_CONF291_octanol

Title:	Mecarbam_CONF291_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382421
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_CONF291_octanol
S	-1.099321	-0.347656	-1.879747
S	-0.862474	-0.801816	1.481112
P	-1.988773	-0.257290	0.011522
O	-2.622614	1.203371	0.076520
O	-3.326388	-1.105606	-0.228791
O	4.361235	0.373948	0.411173
O	0.297653	1.894653	-0.672823
O	3.293633	-0.740811	-1.200118
N	2.298312	1.027246	-0.110532
C	0.658371	-0.322693	-1.442205
C	1.058896	0.958647	-0.735612
C	-2.613034	2.019395	1.263125
C	-3.284659	-2.536958	-0.367828
C	2.548927	2.154056	0.790187
C	3.325768	0.131354	-0.366621
C	-3.722257	1.642143	2.212464
C	-4.696708	-3.058821	-0.309139
C	5.525958	-0.457104	0.252057
C	6.569112	0.037135	1.220407
H	1.181693	-0.418174	-2.394531
H	0.893155	-1.203799	-0.849706
H	-2.734706	3.039392	0.901146
H	-1.638880	1.952057	1.750709
H	-2.679095	-2.966044	0.434224
H	-2.812783	-2.792617	-1.319495
H	3.299730	2.827571	0.380439
H	2.875097	1.796907	1.763594
H	1.630293	2.710776	0.927440
H	-3.591864	0.633884	2.606929
H	-4.699940	1.706223	1.734239
H	-3.717655	2.331456	3.058127
H	-5.162860	-2.845963	0.653199
H	-4.682073	-4.140864	-0.441227
H	-5.316454	-2.634692	-1.099616
H	5.884117	-0.391798	-0.776832
H	5.261158	-1.495931	0.457546
H	6.855383	1.068869	1.014374
H	6.227410	-0.031502	2.253556
H	7.461672	-0.580944	1.123730

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	2.091934
S1	C10	1.811504
S2	P3	1.929962
P3	O4	1.593584
P3	O5	1.602063
O4	C12	1.440145
O5	C13	1.438694
O6	C15	1.317576
O6	C18	1.439634
O7	C11	1.208114
O8	C15	1.206823
N9	C11	1.389814
N9	C15	1.387036
N9	C14	1.464173
C10	H20	1.090829
C10	H21	1.087440
C10	C11	1.517078
C12	H22	1.089140
C12	H23	1.091443
C12	C16	1.507959
C13	C17	1.506542
C13	H25	1.092565
C13	H24	1.092753
C14	H27	1.086951
C14	H28	1.082896
C14	H26	1.088679
C16	H30	1.090261
C16	H29	1.090500
C16	H31	1.091018
C17	H32	1.090275
C17	H34	1.090332
C17	H33	1.090174
C18	C19	1.506700
C18	H35	1.091401
C18	H36	1.091561
C19	H37	1.090356
C19	H38	1.090352
C19	H39	1.089969

Solvation input


CPCM Dielectric	-0.02711947Eh
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	-1961.99627026	Eh
Nuclear Repulsion	2081.81956915	Eh
Electronic Energy	-4043.81583940	Eh
One Electron Energy	-6842.46960148	Eh
Two Electron Energy	2798.65376208	Eh
Potential Energy	-3918.35384964	Eh
Kinetic Energy	1956.35757938	Eh
Virial Ratio	2.00288224
Dispersion correction	-0.018168523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.64980	-4.08445	1.56535
y	-1.10466	0.92390	-0.18076
z	11.25450	-10.48058	0.77392
μ [Debye]			4.46225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99627026	Eh
Final Single Point Energy	-1962.01443878
CPCM Dielectric	-0.02711947	Eh
Nuclear Repulsion	2081.81956915	Eh
Dispersion correction	-0.018168523	Eh

Report data

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