Mecarbam_CONF317_octanol

Title:	Mecarbam_CONF317_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382415
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_CONF317_octanol
S	-1.285598	-0.144086	-1.521097
S	-0.729544	-1.223691	1.655271
P	-2.002962	-0.475906	0.424153
O	-2.626335	0.884169	0.963616
O	-3.330890	-1.321525	0.122696
O	4.383031	0.351694	0.276297
O	0.202328	1.906885	-0.088554
O	3.145089	-0.569615	-1.334525
N	2.280249	1.049172	0.060453
C	0.504380	-0.141696	-1.249001
C	0.967825	1.025618	-0.399110
C	-3.615303	1.644461	0.237107
C	-3.264154	-2.680857	-0.347672
C	2.640804	2.060190	1.056679
C	3.269387	0.198446	-0.411929
C	-3.338925	3.112177	0.432145
C	-4.549368	-3.375723	0.018722
C	5.517467	-0.448055	-0.106453
C	6.671409	-0.057719	0.779883
H	0.933985	-0.083425	-2.249888
H	0.800501	-1.097394	-0.822417
H	-4.597736	1.370699	0.623824
H	-3.594391	1.396346	-0.827087
H	-2.409008	-3.188229	0.105991
H	-3.116004	-2.672221	-1.429241
H	3.014950	1.589297	1.962658
H	1.760610	2.635408	1.314311
H	3.392283	2.743689	0.666282
H	-3.347912	3.387745	1.487136
H	-4.114998	3.691407	-0.069208
H	-2.377842	3.396103	0.003852
H	-4.687809	-3.416281	1.099377
H	-4.519193	-4.399808	-0.354187
H	-5.414733	-2.884156	-0.426714
H	5.754639	-0.268297	-1.156570
H	5.271748	-1.504840	0.013155
H	7.538316	-0.663051	0.514485
H	6.945612	0.989446	0.650060
H	6.452752	-0.234559	1.833185

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	2.099694
S1	C10	1.810542
S2	P3	1.922610
P3	O4	1.590414
P3	O5	1.602916
O4	C12	1.443578
O5	C13	1.439959
O6	C15	1.318083
O6	C18	1.439806
O7	C11	1.207916
O8	C15	1.206877
N9	C15	1.387542
N9	C11	1.390759
N9	C14	1.464453
C10	H21	1.087667
C10	H20	1.090748
C10	C11	1.516482
C12	C16	1.506192
C12	H22	1.090720
C12	H23	1.092935
C13	C17	1.506273
C13	H25	1.091703
C13	H24	1.092937
C14	H26	1.087439
C14	H27	1.082586
C14	H28	1.088256
C16	H29	1.090424
C16	H31	1.089830
C16	H30	1.090482
C17	H32	1.090241
C17	H34	1.090371
C17	H33	1.090285
C18	C19	1.506498
C18	H36	1.091549
C18	H35	1.091471
C19	H38	1.090227
C19	H39	1.090196
C19	H37	1.090133

Solvation input


CPCM Dielectric	-0.02890003Eh
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	-1961.99781312	Eh
Nuclear Repulsion	2071.08779977	Eh
Electronic Energy	-4033.08561289	Eh
One Electron Energy	-6821.11504136	Eh
Two Electron Energy	2788.02942847	Eh
Potential Energy	-3918.33959405	Eh
Kinetic Energy	1956.34178093	Eh
Virial Ratio	2.00289113
Dispersion correction	-0.017924125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.61222	-4.61632	0.99590
y	1.60963	-1.64671	-0.03708
z	1.26541	-2.13920	-0.87379
μ [Debye]			3.36891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99781312	Eh
Final Single Point Energy	-1962.01573724
CPCM Dielectric	-0.02890003	Eh
Nuclear Repulsion	2071.08779977	Eh
Dispersion correction	-0.017924125	Eh

Report data

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