Mecarbam_CONF545_gas

Title:	Mecarbam_CONF545_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382504
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_CONF545_gas
S	0.204094	-1.222754	0.466569
S	-2.896653	-0.304888	1.615905
P	-1.722551	-0.516621	0.108982
O	-1.409858	0.802708	-0.744365
O	-2.198937	-1.557286	-1.015818
O	3.496043	0.807361	-1.127790
O	0.468570	2.227342	1.862207
O	3.085386	-0.535926	0.614176
N	1.974066	1.459937	0.360107
C	0.673255	-0.118149	1.832975
C	1.035312	1.281144	1.379566
C	-2.417313	1.791745	-1.007054
C	-3.047864	-2.671495	-0.716073
C	2.026413	2.760019	-0.300620
C	2.872490	0.472694	-0.005937
C	-1.798454	3.163825	-0.899122
C	-2.315126	-3.786318	-0.004444
C	4.450285	-0.122703	-1.651921
C	3.787167	-1.240546	-2.425713
H	1.494923	-0.610036	2.347763
H	-0.166294	-0.025391	2.521914
H	-3.239259	1.688997	-0.294687
H	-2.811189	1.611254	-2.009326
H	-3.420454	-3.006279	-1.684011
H	-3.899510	-2.331397	-0.122345
H	3.024876	3.187935	-0.246348
H	1.340457	3.428482	0.204790
H	1.733253	2.674512	-1.344857
H	-2.547342	3.920638	-1.134113
H	-0.971060	3.285321	-1.598395
H	-1.433166	3.348636	0.110023
H	-2.980994	-4.642779	0.106026
H	-1.996280	-3.483587	0.992758
H	-1.438170	-4.111045	-0.563935
H	5.072121	-0.517557	-0.847261
H	5.081772	0.478213	-2.305129
H	3.162454	-0.849646	-3.228319
H	4.554365	-1.870618	-2.876879
H	3.174990	-1.868823	-1.781605

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	C10	1.818607
S1	P3	2.082895
S2	P3	1.922021
P3	O5	1.604713
P3	O4	1.602063
O4	C12	1.436024
O5	C13	1.432475
O6	C15	1.326414
O6	C18	1.431890
O7	C11	1.203923
O8	C15	1.202988
N9	C15	1.384125
N9	C11	1.397327
N9	C14	1.459285
C10	H20	1.087243
C10	C11	1.514822
C10	H21	1.089992
C12	C16	1.509052
C12	H23	1.091909
C12	H22	1.092529
C13	H25	1.092465
C13	H24	1.089866
C13	C17	1.512002
C14	H26	1.087652
C14	H28	1.087973
C14	H27	1.082967
C16	H31	1.089020
C16	H30	1.090103
C16	H29	1.090330
C17	H33	1.089826
C17	H32	1.090463
C17	H34	1.089738
C18	H35	1.090902
C18	C19	1.512631
C18	H36	1.089292
C19	H38	1.090474
C19	H37	1.089608
C19	H39	1.088287

Total SCF energy

	Value	Units
Total Energy	-1961.97364012	Eh
Nuclear Repulsion	2156.83159517	Eh
Electronic Energy	-4118.80523529	Eh
One Electron Energy	-6991.27665689	Eh
Two Electron Energy	2872.47142160	Eh
Potential Energy	-3918.39553084	Eh
Kinetic Energy	1956.42189071	Eh
Virial Ratio	2.00283771
Dispersion correction	-0.020617352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.63764	-3.89430	0.74333
y	0.71532	-0.81053	-0.09521
z	-13.56041	11.92553	-1.63487
μ [Debye]			4.57129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97364012	Eh
Final Single Point Energy	-1961.99425748
Nuclear Repulsion	2156.83159517	Eh
Dispersion correction	-0.020617352	Eh

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