Mecarbam_CONF71_gas

Title:	Mecarbam_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382487
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_CONF71_gas
S	-1.140574	1.182695	-1.531940
S	-0.957947	-0.213742	1.546048
P	-2.078997	0.117927	0.011968
O	-3.392362	1.007159	0.234584
O	-2.775315	-1.134761	-0.677124
O	4.374979	-0.466232	0.102628
O	0.332123	-1.320108	-1.621123
O	3.202198	1.321163	-0.553061
N	2.332381	-0.804706	-0.716994
C	0.599752	0.980140	-1.087725
C	1.058051	-0.465105	-1.186211
C	-3.299686	2.282025	0.880673
C	-2.490377	-2.491244	-0.314394
C	2.652555	-2.226819	-0.604015
C	3.299487	0.132971	-0.392897
C	-3.713256	2.183827	2.331013
C	-3.446533	-2.977294	0.749619
C	5.472585	0.365552	0.495497
C	5.261992	0.991267	1.856780
H	0.770882	1.379170	-0.090524
H	1.149081	1.614157	-1.783392
H	-3.963426	2.946303	0.326599
H	-2.288109	2.689114	0.792530
H	-1.457241	-2.586151	0.022023
H	-2.593871	-3.063033	-1.235710
H	1.778244	-2.799068	-0.887184
H	2.921965	-2.478978	0.418651
H	3.472700	-2.499358	-1.265480
H	-4.723223	1.786939	2.428461
H	-3.697275	3.176019	2.783420
H	-3.032121	1.544260	2.890255
H	-4.483823	-2.867049	0.435222
H	-3.304313	-2.430798	1.681718
H	-3.265639	-4.033928	0.950868
H	5.657154	1.128049	-0.262578
H	6.326751	-0.310024	0.510955
H	5.061036	0.234501	2.614651
H	6.167044	1.523560	2.150932
H	4.443185	1.707986	1.850753

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	2.097146
S1	C10	1.807509
S2	P3	1.928771
P3	O4	1.601630
P3	O5	1.590262
O4	C12	1.432237
O5	C13	1.432763
O6	C15	1.327129
O6	C18	1.432114
O7	C11	1.202975
O8	C15	1.202879
N9	C14	1.462081
N9	C11	1.399789
N9	C15	1.385486
C10	H20	1.087621
C10	H21	1.089813
C10	C11	1.519365
C12	C16	1.511347
C12	H23	1.093974
C12	H22	1.090327
C13	H24	1.090667
C13	H25	1.089255
C13	C17	1.510828
C14	H27	1.087204
C14	H28	1.088325
C14	H26	1.082623
C16	H30	1.090584
C16	H29	1.089518
C16	H31	1.088918
C17	H32	1.089482
C17	H34	1.090733
C17	H33	1.089813
C18	C19	1.512931
C18	H35	1.090938
C18	H36	1.089147
C19	H37	1.089700
C19	H39	1.088195
C19	H38	1.090404

Total SCF energy

	Value	Units
Total Energy	-1961.97358597	Eh
Nuclear Repulsion	2103.12996672	Eh
Electronic Energy	-4065.10355269	Eh
One Electron Energy	-6884.21897884	Eh
Two Electron Energy	2819.11542615	Eh
Potential Energy	-3918.38539849	Eh
Kinetic Energy	1956.41181253	Eh
Virial Ratio	2.00284284
Dispersion correction	-0.018846903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.66483	-5.37025	1.29458
y	-3.05515	2.89790	-0.15725
z	13.51479	-13.02426	0.49053
μ [Debye]			3.54149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97358597	Eh
Final Single Point Energy	-1961.99243287
Nuclear Repulsion	2103.12996672	Eh
Dispersion correction	-0.018846903	Eh

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