Mecarbam_CONF451_gas

Title:	Mecarbam_CONF451_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382514
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_CONF451_gas
S	0.115935	0.837297	-0.840542
S	-2.667666	1.383832	1.069583
P	-1.647102	0.130565	0.030099
O	-2.368008	-0.494477	-1.256680
O	-1.113782	-1.167241	0.798210
O	3.149821	0.623571	-0.627302
O	1.121084	0.311723	2.708821
O	3.499240	-1.587480	-0.639577
N	2.247534	-0.657744	1.006948
C	0.916547	1.461879	0.667800
C	1.455787	0.352848	1.552712
C	-3.414094	0.192928	-1.955400
C	-1.773728	-1.682502	1.964707
C	2.303598	-1.936031	1.709074
C	2.994038	-0.609986	-0.159484
C	-2.903548	1.362423	-2.767018
C	-3.082532	-2.360679	1.629683
C	3.905477	0.773848	-1.835828
C	3.107830	0.432597	-3.074798
H	0.185327	2.014897	1.257846
H	1.686767	2.159507	0.349593
H	-4.172473	0.522812	-1.241930
H	-3.860160	-0.563580	-2.599977
H	-1.920279	-0.875389	2.685075
H	-1.063441	-2.389269	2.391804
H	3.330829	-2.205710	1.944665
H	1.868103	-2.721099	1.094305
H	1.747900	-1.850765	2.634697
H	-3.723611	1.782357	-3.350379
H	-2.119495	1.057919	-3.459930
H	-2.513670	2.154345	-2.127470
H	-3.822244	-1.644699	1.271659
H	-3.488601	-2.830576	2.525926
H	-2.949763	-3.133822	0.873662
H	4.815629	0.175368	-1.779336
H	4.192687	1.824665	-1.840053
H	3.716649	0.635549	-3.956578
H	2.828622	-0.618740	-3.098454
H	2.203050	1.035166	-3.147124

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	2.089446
S1	C10	1.818290
S2	P3	1.921655
P3	O4	1.601931
P3	O5	1.599602
O4	C12	1.433538
O5	C13	1.435875
O6	C18	1.433225
O6	C15	1.328452
O7	C11	1.204286
O8	C15	1.200505
N9	C14	1.459501
N9	C15	1.385681
N9	C11	1.394997
C10	H20	1.090260
C10	H21	1.086821
C10	C11	1.517827
C12	H22	1.092246
C12	C16	1.512316
C12	H23	1.089385
C13	C17	1.511666
C13	H25	1.089238
C13	H24	1.091714
C14	H26	1.087857
C14	H28	1.082981
C14	H27	1.088085
C16	H31	1.090031
C16	H29	1.090485
C16	H30	1.089765
C17	H33	1.090388
C17	H34	1.089470
C17	H32	1.089946
C18	H36	1.089369
C18	C19	1.512528
C18	H35	1.090755
C19	H37	1.090590
C19	H39	1.089471
C19	H38	1.088038

Total SCF energy

	Value	Units
Total Energy	-1961.97016605	Eh
Nuclear Repulsion	2178.90145307	Eh
Electronic Energy	-4140.87161912	Eh
One Electron Energy	-7035.01045632	Eh
Two Electron Energy	2894.13883720	Eh
Potential Energy	-3918.39213389	Eh
Kinetic Energy	1956.42196784	Eh
Virial Ratio	2.00283589
Dispersion correction	-0.021637581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.59179	1.62621	0.03441
y	-5.31530	5.32065	0.00535
z	-9.05983	8.02819	-1.03163
μ [Debye]			2.62370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97016605	Eh
Final Single Point Energy	-1961.99180363
Nuclear Repulsion	2178.90145307	Eh
Dispersion correction	-0.021637581	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License