Mecarbam_CONF263_octanol

Title:	Mecarbam_CONF263_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382424
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_CONF263_octanol
S	-1.133212	0.200060	-1.941056
S	-0.798641	-1.064418	1.221907
P	-2.009992	-0.510403	-0.173735
O	-3.081489	0.608547	0.232477
O	-2.984245	-1.620420	-0.778489
O	4.292358	0.261854	0.530231
O	0.333983	2.135891	-0.324859
O	3.274034	-0.398989	-1.344380
N	2.263996	1.068896	0.114379
C	0.627938	0.104410	-1.525959
C	1.050062	1.190678	-0.552338
C	-2.721659	1.801194	0.954463
C	-3.566309	-2.663655	0.031485
C	2.503334	1.950647	1.258645
C	3.285201	0.238959	-0.319242
C	-3.876656	2.194523	1.838877
C	-4.546455	-2.158021	1.062156
C	5.471701	-0.493117	0.198631
C	6.471966	-0.270751	1.303294
H	1.139940	0.238122	-2.480725
H	0.867037	-0.893580	-1.168587
H	-2.493867	2.585454	0.230339
H	-1.827734	1.621774	1.556269
H	-2.764328	-3.236552	0.501976
H	-4.064012	-3.314476	-0.685762
H	2.822498	1.373188	2.122552
H	1.580767	2.456659	1.516620
H	3.254974	2.704795	1.028030
H	-4.783514	2.382353	1.261394
H	-3.621264	3.114369	2.367914
H	-4.088208	1.426987	2.585632
H	-5.033772	-3.016688	1.525881
H	-5.322552	-1.537384	0.614470
H	-4.059047	-1.593227	1.856835
H	5.865646	-0.152436	-0.760805
H	5.215726	-1.550265	0.108105
H	7.380863	-0.827945	1.075538
H	6.742018	0.781603	1.397410
H	6.097916	-0.622986	2.265084

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	2.096884
S1	C10	1.811934
S2	P3	1.929280
P3	O4	1.601613
P3	O5	1.595943
O4	C12	1.439843
O5	C13	1.443328
O6	C15	1.317761
O6	C18	1.439024
O7	C11	1.207453
O8	C15	1.207481
N9	C15	1.385526
N9	C11	1.390316
N9	C14	1.464279
C10	H20	1.091606
C10	H21	1.086677
C10	C11	1.518586
C12	H22	1.091471
C12	H23	1.092458
C12	C16	1.506955
C13	H25	1.088907
C13	H24	1.092129
C13	C17	1.509515
C14	H28	1.089443
C14	H26	1.087042
C14	H27	1.083388
C16	H29	1.091402
C16	H30	1.091431
C16	H31	1.091563
C17	H33	1.089926
C17	H34	1.089988
C17	H32	1.090792
C18	H36	1.091458
C18	C19	1.506737
C18	H35	1.091684
C19	H37	1.090152
C19	H39	1.090423
C19	H38	1.090520

Solvation input


CPCM Dielectric	-0.02555704Eh
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	-1961.99513093	Eh
Nuclear Repulsion	2081.09758426	Eh
Electronic Energy	-4043.09271520	Eh
One Electron Energy	-6840.89936424	Eh
Two Electron Energy	2797.80664905	Eh
Potential Energy	-3918.33069985	Eh
Kinetic Energy	1956.33556891	Eh
Virial Ratio	2.00289294
Dispersion correction	-0.018960166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.82465	-3.60232	1.22233
y	1.67197	-1.70833	-0.03637
z	15.24683	-14.09523	1.15160
μ [Debye]			4.26962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99513093	Eh
Final Single Point Energy	-1962.0140911
CPCM Dielectric	-0.02555704	Eh
Nuclear Repulsion	2081.09758426	Eh
Dispersion correction	-0.018960166	Eh

Report data

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