Mecarbam_CONF938_water

Title:	Mecarbam_CONF938_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382252
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_CONF938_water
S	-0.049471	-1.383449	-0.467696
S	-2.321494	-1.699149	1.875356
P	-1.696962	-0.525573	0.485890
O	-1.228235	0.943918	0.912493
O	-2.730496	-0.082593	-0.648936
O	3.384748	1.162020	0.215621
O	-0.351056	1.925180	-2.135137
O	2.757243	-0.451079	-1.199693
N	1.522527	1.477693	-0.961785
C	0.123619	-0.365653	-1.968734
C	0.422096	1.092462	-1.711588
C	-0.806063	1.258998	2.256226
C	-3.777372	-0.953833	-1.128493
C	1.562423	2.850560	-0.452829
C	2.578460	0.622721	-0.677207
C	0.518800	0.643464	2.632498
C	-3.269647	-2.119835	-1.939377
C	4.501382	0.383302	0.686113
C	4.084483	-0.610595	1.743278
H	-0.798069	-0.411013	-2.543581
H	0.900072	-0.847640	-2.558515
H	-1.588007	0.954343	2.953436
H	-0.746245	2.345541	2.272840
H	-4.406903	-0.308011	-1.736902
H	-4.368774	-1.296995	-0.278323
H	1.641562	2.860501	0.630853
H	0.646834	3.358306	-0.727713
H	2.397435	3.401027	-0.881364
H	0.783538	0.982344	3.634536
H	1.316849	0.948391	1.959749
H	0.478178	-0.445293	2.654506
H	-2.695761	-2.823823	-1.338124
H	-2.658381	-1.794346	-2.780550
H	-4.128012	-2.657203	-2.343083
H	5.184583	1.122026	1.099203
H	5.000763	-0.101276	-0.152738
H	3.404503	-1.368769	1.356517
H	4.973638	-1.121158	2.113677
H	3.609623	-0.115575	2.590495

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	2.087943
S1	C10	1.821808
S2	P3	1.923002
P3	O5	1.597577
P3	O4	1.600343
O4	C12	1.443303
O5	C13	1.443947
O6	C18	1.440360
O6	C15	1.318365
O7	C11	1.212674
O8	C15	1.207477
N9	C14	1.464716
N9	C15	1.388149
N9	C11	1.386202
C10	H20	1.087205
C10	C11	1.510401
C10	H21	1.087673
C12	H23	1.088315
C12	H22	1.091033
C12	C16	1.508551
C13	H25	1.091011
C13	C17	1.508270
C13	H24	1.087914
C14	H28	1.088072
C14	H27	1.082437
C14	H26	1.086613
C16	H31	1.089737
C16	H29	1.090416
C16	H30	1.087407
C17	H32	1.089243
C17	H34	1.090199
C17	H33	1.089569
C18	C19	1.509713
C18	H36	1.089894
C18	H35	1.087713
C19	H38	1.090168
C19	H39	1.090098
C19	H37	1.089396

Solvation input


CPCM Dielectric	-0.03582592Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1961.98454027	Eh
Nuclear Repulsion	2202.38037173	Eh
Electronic Energy	-4164.36491200	Eh
One Electron Energy	-7082.74414133	Eh
Two Electron Energy	2918.37922933	Eh
Potential Energy	-3918.35271707	Eh
Kinetic Energy	1956.36817680	Eh
Virial Ratio	2.00287081
Dispersion correction	-0.023737683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.88385	-8.24006	1.64379
y	3.24842	-2.37039	0.87803
z	5.02180	-4.61543	0.40637
μ [Debye]			4.84818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98454027	Eh
Final Single Point Energy	-1962.00827795
CPCM Dielectric	-0.03582592	Eh
Nuclear Repulsion	2202.38037173	Eh
Dispersion correction	-0.023737683	Eh

Report data

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