Mecarbam_CONF799_octanol

Title:	Mecarbam_CONF799_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382365
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_CONF799_octanol
S	0.047320	-1.321875	0.555694
S	-2.983294	-0.202371	1.705642
P	-1.827049	-0.482289	0.189197
O	-1.415849	0.822722	-0.638579
O	-2.372268	-1.464325	-0.949579
O	3.499018	0.496860	-1.057814
O	0.501629	2.122102	1.853112
O	3.001935	-0.790181	0.695607
N	1.980312	1.249912	0.385264
C	0.609164	-0.226011	1.893699
C	1.038276	1.137132	1.398881
C	-2.387258	1.825322	-1.012605
C	-3.295531	-2.540539	-0.692866
C	2.105012	2.531041	-0.309812
C	2.845711	0.218196	0.051749
C	-1.721465	3.175726	-0.996135
C	-2.631930	-3.730929	-0.047277
C	4.483817	-0.453600	-1.504465
C	5.009610	0.024321	-2.831762
H	1.404783	-0.751687	2.416284
H	-0.207736	-0.076471	2.599371
H	-3.231242	1.806154	-0.319765
H	-2.759786	1.576998	-2.007564
H	-3.694323	-2.801321	-1.672260
H	-4.121099	-2.171352	-0.081427
H	1.403044	3.236413	0.117203
H	1.880366	2.419105	-1.368171
H	3.106474	2.941247	-0.194496
H	-0.876469	3.219317	-1.683883
H	-1.378144	3.438533	0.004154
H	-2.443233	3.930700	-1.310171
H	-2.283101	-3.510584	0.962052
H	-1.790026	-4.093537	-0.637419
H	-3.359014	-4.540814	0.027134
H	4.026417	-1.439184	-1.599941
H	5.283600	-0.517562	-0.764557
H	4.222854	0.067589	-3.584629
H	5.476480	1.005910	-2.755258
H	5.766322	-0.677512	-3.182894

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	C10	1.818473
S1	P3	2.086261
S2	P3	1.927398
P3	O5	1.599522
P3	O4	1.599172
O4	C12	1.445247
O5	C13	1.441025
O6	C15	1.317419
O6	C18	1.439688
O7	C11	1.210158
O8	C15	1.206558
N9	C15	1.387294
N9	C11	1.388370
N9	C14	1.462864
C10	H20	1.087401
C10	C11	1.512330
C10	H21	1.089799
C12	C16	1.505703
C12	H23	1.091048
C12	H22	1.092110
C13	H25	1.091659
C13	H24	1.089153
C13	C17	1.508038
C14	H28	1.088344
C14	H27	1.087713
C14	H26	1.082890
C16	H30	1.089732
C16	H29	1.090374
C16	H31	1.090666
C17	H32	1.090403
C17	H34	1.090918
C17	H33	1.090208
C18	H36	1.091425
C18	C19	1.505518
C18	H35	1.090737
C19	H39	1.090173
C19	H37	1.089801
C19	H38	1.089650

Solvation input


CPCM Dielectric	-0.02725046Eh
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	-1961.99581670	Eh
Nuclear Repulsion	2134.33820657	Eh
Electronic Energy	-4096.33402327	Eh
One Electron Energy	-6947.11309272	Eh
Two Electron Energy	2850.77906945	Eh
Potential Energy	-3918.36137205	Eh
Kinetic Energy	1956.36555535	Eh
Virial Ratio	2.00287792
Dispersion correction	-0.019920248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.38883	-6.31550	1.07332
y	3.40846	-3.55970	-0.15125
z	-15.33949	12.94058	-2.39891
μ [Debye]			6.69109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.9958167	Eh
Final Single Point Energy	-1962.01573695
CPCM Dielectric	-0.02725046	Eh
Nuclear Repulsion	2134.33820657	Eh
Dispersion correction	-0.019920248	Eh

Report data

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