Mecarbam_CONF906_octanol

Title:	Mecarbam_CONF906_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382344
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_CONF906_octanol
S	0.052755	0.452228	1.849662
S	-2.732682	-1.352848	1.867180
P	-1.695020	-0.089435	0.850903
O	-2.331040	1.338701	0.540480
O	-1.246853	-0.582013	-0.610091
O	3.233848	-0.701273	-0.919691
O	0.110379	2.482333	-1.279884
O	2.982611	0.654398	0.834927
N	1.630236	0.836321	-1.020684
C	0.561642	1.965760	0.965581
C	0.763219	1.799019	-0.523705
C	-3.639050	1.509265	-0.050470
C	-1.121967	-1.971616	-0.965774
C	1.508816	0.468912	-2.431657
C	2.650174	0.281546	-0.262672
C	-3.614345	1.422089	-1.557019
C	0.049238	-2.659323	-0.308526
C	4.327278	-1.381491	-0.277986
C	4.733751	-2.521445	-1.174903
H	1.467860	2.297588	1.468481
H	-0.193558	2.735086	1.106170
H	-3.956327	2.499683	0.272124
H	-4.331328	0.781837	0.379666
H	-1.011260	-1.967632	-2.049304
H	-2.055063	-2.485902	-0.727689
H	2.382320	0.788034	-2.998191
H	0.636482	0.954865	-2.851885
H	1.383903	-0.605520	-2.540405
H	-2.859170	2.083380	-1.982547
H	-4.585933	1.738697	-1.938881
H	-3.435272	0.409348	-1.914907
H	-0.067034	-2.725318	0.773244
H	0.994090	-2.164061	-0.528626
H	0.113232	-3.678474	-0.692503
H	4.008244	-1.748580	0.698747
H	5.151773	-0.681378	-0.129402
H	5.570399	-3.050437	-0.718375
H	3.920384	-3.235605	-1.307818
H	5.056458	-2.171313	-2.155615

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	2.084619
S1	C10	1.825197
S2	P3	1.925039
P3	O5	1.605612
P3	O4	1.593881
O4	C12	1.445408
O5	C13	1.439828
O6	C18	1.438774
O6	C15	1.318439
O7	C11	1.210341
O8	C15	1.205926
N9	C11	1.387622
N9	C14	1.463071
N9	C15	1.386590
C10	C11	1.512088
C10	H20	1.088232
C10	H21	1.087177
C12	H22	1.088880
C12	H23	1.092436
C12	C16	1.509271
C13	H24	1.089178
C13	H25	1.091715
C13	C17	1.508853
C14	H28	1.087122
C14	H27	1.083378
C14	H26	1.088949
C16	H29	1.090261
C16	H30	1.090891
C16	H31	1.088942
C17	H34	1.090964
C17	H32	1.090000
C17	H33	1.089254
C18	H36	1.091800
C18	H35	1.091121
C18	C19	1.506378
C19	H37	1.090060
C19	H39	1.090196
C19	H38	1.090531

Solvation input


CPCM Dielectric	-0.02838272Eh
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	-1961.99371205	Eh
Nuclear Repulsion	2190.42333104	Eh
Electronic Energy	-4152.41704309	Eh
One Electron Energy	-7058.62743874	Eh
Two Electron Energy	2906.21039565	Eh
Potential Energy	-3918.33970232	Eh
Kinetic Energy	1956.34599027	Eh
Virial Ratio	2.00288687
Dispersion correction	-0.023132229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.70932	-7.36784	1.34148
y	-9.85804	8.94175	-0.91629
z	-18.23673	16.10212	-2.13461
μ [Debye]			6.81832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99371205	Eh
Final Single Point Energy	-1962.01684428
CPCM Dielectric	-0.02838272	Eh
Nuclear Repulsion	2190.42333104	Eh
Dispersion correction	-0.023132229	Eh

Report data

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