Mecarbam_CONF267_octanol

Title:	Mecarbam_CONF267_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382422
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_CONF267_octanol
S	-1.127206	0.267631	-1.854197
S	-0.850473	-0.980675	1.325588
P	-2.029292	-0.474827	-0.115307
O	-3.144880	0.618445	0.239745
O	-2.941860	-1.625428	-0.739888
O	4.388895	0.311299	0.480454
O	0.398504	2.150476	-0.234804
O	3.241637	-0.495291	-1.255343
N	2.308405	1.043377	0.180294
C	0.628260	0.109366	-1.437105
C	1.086407	1.186030	-0.469659
C	-2.817660	1.850192	0.910837
C	-3.547781	-2.660829	0.062295
C	2.573460	1.946730	1.300987
C	3.316893	0.212005	-0.279786
C	-3.991957	2.260872	1.760496
C	-4.630390	-2.158129	0.985147
C	5.541117	-0.473426	0.123346
C	6.610009	-0.195305	1.147959
H	1.147718	0.216711	-2.390947
H	0.831624	-0.893089	-1.071232
H	-2.593395	2.602635	0.153989
H	-1.929265	1.715170	1.530987
H	-2.767907	-3.181145	0.621365
H	-3.957822	-3.358441	-0.665726
H	3.189960	2.791568	0.998542
H	3.065844	1.411246	2.105256
H	1.633927	2.326223	1.683718
H	-4.193956	1.528842	2.541812
H	-4.895317	2.396919	1.166101
H	-3.766566	3.211011	2.244428
H	-4.235744	-1.545818	1.795311
H	-5.123915	-3.018666	1.438922
H	-5.387009	-1.586470	0.448110
H	5.875573	-0.195107	-0.877799
H	5.274464	-1.531669	0.113362
H	6.902118	0.854952	1.153182
H	6.289002	-0.473667	2.152054
H	7.494152	-0.785106	0.906109

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	2.094932
S1	C10	1.811263
S2	P3	1.929164
P3	O4	1.601825
P3	O5	1.595859
O4	C12	1.440360
O5	C13	1.443154
O6	C15	1.317958
O6	C18	1.439074
O7	C11	1.207693
O8	C15	1.207329
N9	C15	1.385605
N9	C11	1.391427
N9	C14	1.463644
C10	H21	1.086341
C10	C11	1.518241
C10	H20	1.091409
C12	H22	1.090543
C12	H23	1.091816
C12	C16	1.506503
C13	H24	1.091555
C13	H25	1.088490
C13	C17	1.508776
C14	H26	1.088713
C14	H27	1.084451
C14	H28	1.083153
C16	H30	1.089896
C16	H31	1.089842
C16	H29	1.089553
C17	H32	1.089512
C17	H33	1.090872
C17	H34	1.089805
C18	H36	1.091367
C18	C19	1.506557
C18	H35	1.091611
C19	H39	1.089984
C19	H38	1.090292
C19	H37	1.090135

Solvation input


CPCM Dielectric	-0.02590001Eh
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	-1961.99566172	Eh
Nuclear Repulsion	2075.12951893	Eh
Electronic Energy	-4037.12518064	Eh
One Electron Energy	-6828.99313498	Eh
Two Electron Energy	2791.86795434	Eh
Potential Energy	-3918.35204913	Eh
Kinetic Energy	1956.35638741	Eh
Virial Ratio	2.00288254
Dispersion correction	-0.018733548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.73570	-3.50292	1.23278
y	1.71857	-1.75472	-0.03615
z	13.88531	-12.89749	0.98782
μ [Debye]			4.01640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99566172	Eh
Final Single Point Energy	-1962.01439527
CPCM Dielectric	-0.02590001	Eh
Nuclear Repulsion	2075.12951893	Eh
Dispersion correction	-0.018733548	Eh

Report data

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