Mecarbam_CONF135_gas

Title:	Mecarbam_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382559
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_CONF135_gas
S	-0.388421	0.867986	-1.107985
S	-0.840637	-1.335008	1.492710
P	-1.646261	-0.248461	0.122896
O	-2.627388	0.908209	0.642556
O	-2.546919	-1.017267	-0.948851
O	3.438564	0.617101	0.574879
O	1.065798	-2.615165	-1.434283
O	2.607897	1.033672	-1.462510
N	2.181958	-0.948515	-0.386120
C	0.386124	-0.459267	-2.080539
C	1.244755	-1.433759	-1.297274
C	-2.436931	1.584454	1.888857
C	-3.142499	-2.293489	-0.674270
C	2.650254	-1.850977	0.660790
C	2.727683	0.315077	-0.504338
C	-1.297204	2.577818	1.839917
C	-4.339938	-2.178935	0.239665
C	4.040520	1.913216	0.621729
C	3.053575	2.979053	1.045277
H	0.965023	0.054512	-2.845344
H	-0.387058	-1.043806	-2.574155
H	-2.276969	0.851773	2.683069
H	-3.383205	2.090182	2.077754
H	-2.390090	-2.963299	-0.253097
H	-3.430117	-2.679257	-1.651548
H	2.436226	-1.435878	1.641775
H	3.718618	-2.039013	0.569995
H	2.124125	-2.792246	0.561966
H	-1.415472	3.281579	1.016257
H	-0.333367	2.079446	1.733470
H	-1.273068	3.149075	2.768249
H	-5.071570	-1.472106	-0.149865
H	-4.046833	-1.863014	1.240561
H	-4.823606	-3.151933	0.329080
H	4.490763	2.156603	-0.341557
H	4.840521	1.814574	1.354440
H	2.259708	3.106897	0.311295
H	2.604300	2.741085	2.009366
H	3.572268	3.932899	1.146061

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	2.084151
S1	C10	1.818621
S2	P3	1.925099
P3	O5	1.597150
P3	O4	1.603291
O4	C12	1.430681
O5	C13	1.434870
O6	C15	1.327132
O6	C18	1.429846
O7	C11	1.202712
O8	C15	1.203670
N9	C15	1.381469
N9	C14	1.459370
N9	C11	1.394279
C10	H20	1.088127
C10	C11	1.516702
C10	H21	1.087728
C12	C16	1.512661
C12	H22	1.092329
C12	H23	1.089439
C13	H24	1.091857
C13	H25	1.089318
C13	C17	1.510715
C14	H27	1.088578
C14	H26	1.086484
C14	H28	1.082851
C16	H30	1.090269
C16	H31	1.090283
C16	H29	1.089809
C17	H32	1.089324
C17	H33	1.089729
C17	H34	1.090255
C18	H36	1.089310
C18	C19	1.513097
C18	H35	1.090814
C19	H39	1.090423
C19	H38	1.089929
C19	H37	1.088714

Total SCF energy

	Value	Units
Total Energy	-1961.97185190	Eh
Nuclear Repulsion	2185.85847276	Eh
Electronic Energy	-4147.83032466	Eh
One Electron Energy	-7049.38948730	Eh
Two Electron Energy	2901.55916265	Eh
Potential Energy	-3918.40961136	Eh
Kinetic Energy	1956.43775946	Eh
Virial Ratio	2.00282866
Dispersion correction	-0.021495653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37776	0.42524	0.04748
y	7.48783	-6.65116	0.83667
z	10.67626	-9.91898	0.75728
μ [Debye]			2.87093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.9718519	Eh
Final Single Point Energy	-1961.99334755
Nuclear Repulsion	2185.85847276	Eh
Dispersion correction	-0.021495653	Eh

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