Mecarbam_CONF343_gas

Title:	Mecarbam_CONF343_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382530
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_CONF343_gas
S	0.262392	-1.220627	0.538109
S	-2.842243	-0.306893	1.675804
P	-1.613047	-0.379130	0.198504
O	-1.206243	1.030056	-0.447052
O	-2.067144	-1.241679	-1.075631
O	3.455490	0.713130	-1.216868
O	0.627948	2.224907	1.922961
O	3.187420	-0.537162	0.619816
N	2.018833	1.418221	0.330661
C	0.795213	-0.127226	1.891770
C	1.150523	1.267238	1.414908
C	-2.053700	2.184132	-0.349593
C	-3.009146	-2.316689	-0.970467
C	1.980574	2.675470	-0.407142
C	2.911796	0.429993	-0.040753
C	-3.254265	2.089624	-1.262659
C	-2.418878	-3.543422	-0.312437
C	4.395105	-0.228639	-1.745774
C	3.712706	-1.417723	-2.385497
H	1.631632	-0.626204	2.374612
H	-0.014627	-0.026039	2.614358
H	-1.413561	3.020574	-0.627799
H	-2.358809	2.325823	0.688838
H	-3.304056	-2.528119	-1.997733
H	-3.892506	-1.976630	-0.425327
H	2.960205	3.147784	-0.433867
H	1.294697	3.346306	0.096384
H	1.636210	2.511622	-1.426274
H	-3.806179	3.029649	-1.238058
H	-3.935424	1.301047	-0.943216
H	-2.957694	1.898498	-2.293405
H	-3.142994	-4.357742	-0.348045
H	-2.180025	-3.359261	0.734815
H	-1.514239	-3.874844	-0.821684
H	5.087841	-0.547135	-0.965464
H	4.957375	0.338692	-2.486455
H	3.167996	-2.011982	-1.654593
H	3.020416	-1.104118	-3.166091
H	4.465242	-2.059745	-2.844548

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	1.819841
S1	P3	2.083440
S2	P3	1.923163
P3	O5	1.604249
P3	O4	1.602510
O4	C12	1.435121
O5	C13	1.433204
O6	C15	1.326279
O6	C18	1.431624
O7	C11	1.203467
O8	C15	1.203208
N9	C15	1.382724
N9	C11	1.397265
N9	C14	1.458250
C10	H20	1.087066
C10	C11	1.515972
C10	H21	1.090052
C12	H22	1.089409
C12	H23	1.091562
C12	C16	1.511283
C13	H25	1.092311
C13	H24	1.089472
C13	C17	1.512049
C14	H26	1.087875
C14	H28	1.088146
C14	H27	1.083507
C16	H31	1.089459
C16	H29	1.090349
C16	H30	1.089897
C17	H33	1.089818
C17	H32	1.090288
C17	H34	1.089745
C18	H36	1.089321
C18	C19	1.512890
C18	H35	1.090966
C19	H37	1.088151
C19	H38	1.089468
C19	H39	1.090518

Total SCF energy

	Value	Units
Total Energy	-1961.97287582	Eh
Nuclear Repulsion	2170.95329577	Eh
Electronic Energy	-4132.92617160	Eh
One Electron Energy	-7019.45393150	Eh
Two Electron Energy	2886.52775991	Eh
Potential Energy	-3918.40001066	Eh
Kinetic Energy	1956.42713484	Eh
Virial Ratio	2.00283463
Dispersion correction	-0.021052169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.77239	-0.20890	0.56349
y	-1.29213	1.24172	-0.05041
z	-15.18934	13.48763	-1.70171
μ [Debye]			4.55817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97287582	Eh
Final Single Point Energy	-1961.99392799
Nuclear Repulsion	2170.95329577	Eh
Dispersion correction	-0.021052169	Eh

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