Mecarbam_CONF929_octanol

Title:	Mecarbam_CONF929_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382339
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_CONF929_octanol
S	0.223695	-1.136613	0.134003
S	-2.549511	-0.619376	2.066360
P	-1.765852	-0.527159	0.308177
O	-1.707944	0.922251	-0.362274
O	-2.445690	-1.417355	-0.833096
O	3.067469	-0.349672	-0.205327
O	0.656392	2.222089	1.575912
O	3.183145	1.016546	-1.967638
N	1.971971	1.617658	-0.132658
C	0.966658	-0.104410	1.436458
C	1.204971	1.319016	0.982919
C	-2.860881	1.794128	-0.351181
C	-3.195239	-2.617415	-0.553961
C	1.883403	3.000181	-0.600305
C	2.775948	0.749953	-0.864935
C	-2.394492	3.207563	-0.573884
C	-2.310905	-3.782229	-0.186089
C	3.860266	-1.358960	-0.859930
C	5.336714	-1.094290	-0.699603
H	1.872650	-0.604944	1.768808
H	0.288121	-0.064689	2.288644
H	-3.379086	1.705390	0.605932
H	-3.544876	1.473630	-1.139309
H	-3.742931	-2.819621	-1.473127
H	-3.923406	-2.413944	0.233041
H	2.196626	3.687890	0.181403
H	0.864523	3.240552	-0.900163
H	2.533527	3.136659	-1.455093
H	-1.727135	3.536860	0.222672
H	-3.261914	3.868707	-0.577924
H	-1.886179	3.320818	-1.531774
H	-1.794774	-3.622879	0.761184
H	-1.570040	-3.987733	-0.958877
H	-2.930366	-4.673116	-0.074152
H	3.574047	-1.440421	-1.907983
H	3.579089	-2.285804	-0.363463
H	5.893575	-1.920070	-1.144317
H	5.649515	-0.177719	-1.197967
H	5.617806	-1.034300	0.351495

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	2.088078
S1	C10	1.820392
S2	P3	1.927131
P3	O4	1.598014
P3	O5	1.599104
O4	C12	1.445530
O5	C13	1.442180
O6	C18	1.440727
O6	C15	1.315007
O7	C11	1.211660
O8	C15	1.205336
N9	C14	1.462159
N9	C11	1.386358
N9	C15	1.391230
C10	H21	1.090051
C10	C11	1.512823
C10	H20	1.087112
C12	H22	1.092006
C12	C16	1.504963
C12	H23	1.091656
C13	C17	1.508035
C13	H24	1.088908
C13	H25	1.091329
C14	H26	1.087253
C14	H27	1.088949
C14	H28	1.082566
C16	H31	1.090304
C16	H30	1.090664
C16	H29	1.090093
C17	H32	1.090463
C17	H34	1.090844
C17	H33	1.090098
C18	C19	1.508527
C18	H35	1.089483
C18	H36	1.088384
C19	H39	1.089687
C19	H38	1.089180
C19	H37	1.090769

Solvation input


CPCM Dielectric	-0.02863521Eh
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	-1961.99384445	Eh
Nuclear Repulsion	2141.64624215	Eh
Electronic Energy	-4103.64008660	Eh
One Electron Energy	-6961.23594960	Eh
Two Electron Energy	2857.59586299	Eh
Potential Energy	-3918.35841898	Eh
Kinetic Energy	1956.36457453	Eh
Virial Ratio	2.00287741
Dispersion correction	-0.020217445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.19532	-4.71713	0.47820
y	-0.47603	-0.84143	-1.31746
z	-7.15197	6.34798	-0.80399
μ [Debye]			4.10701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99384445	Eh
Final Single Point Energy	-1962.0140619
CPCM Dielectric	-0.02863521	Eh
Nuclear Repulsion	2141.64624215	Eh
Dispersion correction	-0.020217445	Eh

Report data

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