Mecarbam_CONF109_gas

Title:	Mecarbam_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382563
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_CONF109_gas
S	-1.169741	-0.362791	-1.645684
S	-0.907395	-1.578819	1.507761
P	-2.013049	-0.627507	0.263547
O	-2.490551	0.782410	0.815621
O	-3.412815	-1.285838	-0.173213
O	4.311468	0.396884	0.607322
O	0.179472	1.845714	-0.319428
O	3.237780	-0.680080	-1.032915
N	2.220381	1.011509	0.150557
C	0.588135	-0.314741	-1.225198
C	0.960349	0.940951	-0.454289
C	-3.174175	1.764524	0.028695
C	-3.471901	-2.664052	-0.564721
C	2.449399	2.090866	1.109615
C	3.261919	0.156001	-0.168558
C	-3.087530	3.085829	0.751314
C	-3.969054	-3.529133	0.569933
C	5.494233	-0.376467	0.376915
C	6.321343	0.169749	-0.766227
H	1.119943	-0.361854	-2.174932
H	0.843133	-1.216062	-0.671080
H	-4.213214	1.455057	-0.104166
H	-2.709582	1.841244	-0.956530
H	-2.492809	-3.007825	-0.910493
H	-4.149799	-2.704502	-1.417722
H	3.200912	2.789782	0.746602
H	2.771098	1.688253	2.066681
H	1.520131	2.628080	1.251596
H	-2.051254	3.403576	0.850064
H	-3.532769	3.028440	1.743625
H	-3.625810	3.845977	0.184636
H	-3.273420	-3.513119	1.407498
H	-4.065175	-4.560082	0.227581
H	-4.945896	-3.199105	0.921515
H	5.233166	-1.421807	0.208460
H	6.043753	-0.311824	1.315013
H	7.252898	-0.392401	-0.837541
H	5.804958	0.075977	-1.719851
H	6.577965	1.216637	-0.606113

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	2.103903
S1	C10	1.808105
S2	P3	1.917168
P3	O4	1.587659
P3	O5	1.607328
O4	C12	1.432181
O5	C13	1.433961
O6	C15	1.327241
O6	C18	1.431814
O7	C11	1.202727
O8	C15	1.202800
N9	C15	1.385110
N9	C11	1.399463
N9	C14	1.461935
C10	H20	1.089511
C10	H21	1.088325
C10	C11	1.519739
C12	H23	1.091971
C12	H22	1.092256
C12	C16	1.508487
C13	H25	1.090318
C13	H24	1.093782
C13	C17	1.510949
C14	H27	1.086997
C14	H28	1.082726
C14	H26	1.088593
C16	H31	1.090273
C16	H30	1.089134
C16	H29	1.088385
C17	H33	1.090550
C17	H32	1.088889
C17	H34	1.089380
C18	H36	1.089118
C18	H35	1.090536
C18	C19	1.513022
C19	H39	1.089709
C19	H37	1.090364
C19	H38	1.088506

Total SCF energy

	Value	Units
Total Energy	-1961.97491079	Eh
Nuclear Repulsion	2087.53162990	Eh
Electronic Energy	-4049.50654069	Eh
One Electron Energy	-6853.02731359	Eh
Two Electron Energy	2803.52077290	Eh
Potential Energy	-3918.38076267	Eh
Kinetic Energy	1956.40585188	Eh
Virial Ratio	2.00284658
Dispersion correction	-0.018619022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.81059	-5.89059	0.92001
y	3.65640	-3.32582	0.33058
z	1.10977	-1.49107	-0.38129
μ [Debye]			2.66717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97491079	Eh
Final Single Point Energy	-1961.99352981
Nuclear Repulsion	2087.5316299	Eh
Dispersion correction	-0.018619022	Eh

Report data

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