Mecarbam_CONF664_gas

Title:	Mecarbam_CONF664_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382490
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_CONF664_gas
S	0.227154	-1.392260	-0.546197
S	-1.762255	-1.997461	2.040402
P	-1.375993	-0.772331	0.619499
O	-0.895195	0.703662	1.011830
O	-2.597618	-0.449989	-0.378857
O	3.535759	1.065701	0.216403
O	-0.290845	2.110022	-1.876247
O	2.858985	-0.289170	-1.431773
N	1.606803	1.527263	-0.792124
C	0.162196	-0.197944	-1.922532
C	0.473561	1.238277	-1.552313
C	-1.660848	1.538016	1.894220
C	-3.608481	-1.418691	-0.679165
C	1.650411	2.803864	-0.088551
C	2.688374	0.666908	-0.722055
C	-2.538737	2.504942	1.131104
C	-3.126041	-2.493629	-1.627644
C	4.677717	0.238530	0.463584
C	4.331801	-0.951340	1.332543
H	-0.832209	-0.197713	-2.363027
H	0.863616	-0.582381	-2.660557
H	-0.925109	2.074415	2.494103
H	-2.246618	0.917541	2.578804
H	-4.421432	-0.845780	-1.124714
H	-3.973262	-1.862652	0.249953
H	0.743772	3.351792	-0.315087
H	2.499754	3.404019	-0.409183
H	1.711397	2.647321	0.986149
H	-3.006439	3.197345	1.831838
H	-3.328948	1.991680	0.587404
H	-1.959368	3.085504	0.414328
H	-2.734858	-2.067750	-2.551716
H	-3.960322	-3.144938	-1.888849
H	-2.351564	-3.112173	-1.175783
H	5.383307	0.896506	0.969288
H	5.125077	-0.078523	-0.479380
H	3.643991	-1.629986	0.831424
H	5.241247	-1.506724	1.563229
H	3.885010	-0.636917	2.275263

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	1.823433
S1	P3	2.076834
S2	P3	1.915491
P3	O5	1.610275
P3	O4	1.601139
O4	C12	1.435612
O5	C13	1.431926
O6	C18	1.431565
O6	C15	1.325821
O7	C11	1.203823
O8	C15	1.202869
N9	C11	1.394861
N9	C15	1.383805
N9	C14	1.458296
C10	H21	1.088330
C10	C11	1.515500
C10	H20	1.087602
C12	C16	1.512607
C12	H22	1.090365
C12	H23	1.093970
C13	H24	1.089784
C13	H25	1.092441
C13	C17	1.512565
C14	H26	1.083300
C14	H28	1.087752
C14	H27	1.088290
C16	H29	1.090502
C16	H31	1.089261
C16	H30	1.087879
C17	H32	1.090095
C17	H33	1.090163
C17	H34	1.089307
C18	H35	1.089278
C18	H36	1.090795
C18	C19	1.513452
C19	H38	1.090302
C19	H39	1.089589
C19	H37	1.088468

Total SCF energy

	Value	Units
Total Energy	-1961.97235110	Eh
Nuclear Repulsion	2181.16893683	Eh
Electronic Energy	-4143.14128792	Eh
One Electron Energy	-7039.78015067	Eh
Two Electron Energy	2896.63886275	Eh
Potential Energy	-3918.38998653	Eh
Kinetic Energy	1956.41763543	Eh
Virial Ratio	2.00283923
Dispersion correction	-0.022111396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.26016	0.10898	0.36914
y	6.80394	-6.03028	0.77367
z	1.21487	-1.15547	0.05940
μ [Debye]			2.18411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.9723511	Eh
Final Single Point Energy	-1961.99446249
Nuclear Repulsion	2181.16893683	Eh
Dispersion correction	-0.022111396	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License