Mecarbam_CONF145_gas

Title:	Mecarbam_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382557
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_CONF145_gas
S	-1.240857	-0.436864	-1.571289
S	-0.491856	-1.383202	1.606725
P	-1.824343	-0.654706	0.438802
O	-2.394289	0.735127	0.954089
O	-3.177647	-1.494067	0.224336
O	4.275189	0.717032	0.324880
O	0.047428	1.942271	-0.494707
O	3.217815	-0.380882	-1.312379
N	2.143511	1.227871	-0.069959
C	0.541233	-0.221668	-1.348944
C	0.871480	1.076358	-0.629370
C	-3.244072	1.596273	0.187655
C	-3.126223	-2.892545	-0.071313
C	2.339135	2.318141	0.883592
C	3.219702	0.434142	-0.427317
C	-3.217956	2.965109	0.822718
C	-4.541837	-3.406328	-0.181672
C	5.476671	-0.020651	0.075033
C	5.449824	-1.394972	0.707570
H	0.968004	-0.227484	-2.351985
H	0.936110	-1.088351	-0.824708
H	-4.256132	1.183915	0.178475
H	-2.885700	1.650736	-0.842904
H	-2.580347	-3.410195	0.721545
H	-2.581928	-3.051270	-1.007365
H	1.387485	2.808866	1.045564
H	3.047590	3.052756	0.504724
H	2.700085	1.931461	1.833292
H	-2.212039	3.379958	0.801556
H	-3.563355	2.934416	1.855422
H	-3.874031	3.636469	0.268980
H	-5.087830	-2.903548	-0.979498
H	-5.087817	-3.267635	0.750766
H	-4.526586	-4.472580	-0.406655
H	6.262429	0.591120	0.516244
H	5.660827	-0.086401	-0.998331
H	5.250006	-1.335665	1.777029
H	4.702773	-2.038152	0.246691
H	6.422791	-1.869816	0.577397

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	2.104371
S1	C10	1.808754
S2	P3	1.915795
P3	O4	1.588079
P3	O5	1.606846
O4	C12	1.432175
O5	C13	1.430312
O6	C18	1.431838
O6	C15	1.326605
O7	C11	1.202914
O8	C15	1.203164
N9	C15	1.384160
N9	C11	1.397841
N9	C14	1.461580
C10	H21	1.087148
C10	H20	1.090073
C10	C11	1.520435
C12	H23	1.092451
C12	H22	1.092881
C12	C16	1.509205
C13	H24	1.092962
C13	H25	1.094369
C13	C17	1.510005
C14	H27	1.088627
C14	H28	1.087077
C14	H26	1.082905
C16	H31	1.089855
C16	H30	1.089367
C16	H29	1.088309
C17	H34	1.089836
C17	H32	1.089689
C17	H33	1.089390
C18	H35	1.089195
C18	C19	1.513136
C18	H36	1.091030
C19	H39	1.090452
C19	H37	1.089581
C19	H38	1.088198

Total SCF energy

	Value	Units
Total Energy	-1961.97559385	Eh
Nuclear Repulsion	2095.71936003	Eh
Electronic Energy	-4057.69495388	Eh
One Electron Energy	-6869.37763718	Eh
Two Electron Energy	2811.68268330	Eh
Potential Energy	-3918.38330527	Eh
Kinetic Energy	1956.40771142	Eh
Virial Ratio	2.00284597
Dispersion correction	-0.018601236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.61088	-1.95354	0.65734
y	0.10679	0.04365	0.15043
z	2.34637	-2.67022	-0.32385
μ [Debye]			1.90143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97559385	Eh
Final Single Point Energy	-1961.99419508
Nuclear Repulsion	2095.71936003	Eh
Dispersion correction	-0.018601236	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License