Mecarbam_CONF45_gas

Title:	Mecarbam_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382516
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_CONF45_gas
S	-1.488672	0.116140	-1.719572
S	-0.606554	-0.450309	1.503366
P	-2.073056	-0.315244	0.257595
O	-3.242893	0.730495	0.527451
O	-3.014167	-1.602620	0.150009
O	3.934943	0.285106	0.499383
O	0.143444	2.344994	-0.704664
O	2.931146	-0.474932	-1.350888
N	2.056724	1.283865	-0.159588
C	0.312137	0.123342	-1.542764
C	0.810598	1.347426	-0.787480
C	-3.052690	2.153224	0.488343
C	-2.523854	-2.923770	0.384932
C	2.366056	2.307791	0.835393
C	2.974118	0.280856	-0.414963
C	-2.519656	2.698717	1.793710
C	-1.628084	-3.431018	-0.723920
C	4.975694	-0.688967	0.364496
C	4.560013	-2.047021	0.885524
H	0.702962	0.133456	-2.561791
H	0.633155	-0.809064	-1.091764
H	-4.042472	2.556344	0.276085
H	-2.397521	2.421651	-0.342155
H	-3.419186	-3.538852	0.467621
H	-2.002422	-2.956352	1.344393
H	3.338921	2.754293	0.644569
H	2.355561	1.885684	1.838733
H	1.613231	3.083643	0.773161
H	-2.496575	3.787629	1.739624
H	-1.507613	2.351042	1.990748
H	-3.153080	2.415484	2.633620
H	-0.679722	-2.894409	-0.752794
H	-2.104725	-3.340572	-1.699040
H	-1.402554	-4.483857	-0.551787
H	5.798709	-0.285811	0.953289
H	5.300965	-0.750830	-0.675252
H	5.416020	-2.721800	0.852525
H	4.221791	-1.988577	1.919807
H	3.768081	-2.486320	0.282275

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	2.106368
S1	C10	1.809482
S2	P3	1.928942
P3	O4	1.592140
P3	O5	1.598312
O4	C12	1.435919
O5	C13	1.428647
O6	C15	1.326360
O6	C18	1.431843
O7	C11	1.202953
O8	C15	1.203752
N9	C15	1.383060
N9	C11	1.396824
N9	C14	1.460855
C10	C11	1.522268
C10	H20	1.091450
C10	H21	1.084359
C12	H23	1.091342
C12	H22	1.089600
C12	C16	1.511844
C13	H25	1.092483
C13	H24	1.089396
C13	C17	1.513029
C14	H26	1.087311
C14	H28	1.082850
C14	H27	1.088566
C16	H29	1.090499
C16	H31	1.089447
C16	H30	1.088087
C17	H34	1.090396
C17	H33	1.089140
C17	H32	1.090034
C18	C19	1.512803
C18	H35	1.089296
C18	H36	1.091194
C19	H37	1.090488
C19	H38	1.089748
C19	H39	1.088140

Total SCF energy

	Value	Units
Total Energy	-1961.97232203	Eh
Nuclear Repulsion	2147.99126951	Eh
Electronic Energy	-4109.96359154	Eh
One Electron Energy	-6973.75819829	Eh
Two Electron Energy	2863.79460675	Eh
Potential Energy	-3918.38831273	Eh
Kinetic Energy	1956.41599069	Eh
Virial Ratio	2.00284006
Dispersion correction	-0.020632810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.54404	-10.38871	1.15532
y	-4.84491	4.50626	-0.33865
z	6.85752	-6.59064	0.26688
μ [Debye]			3.13444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97232203	Eh
Final Single Point Energy	-1961.99295484
Nuclear Repulsion	2147.99126951	Eh
Dispersion correction	-0.020632810	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License