Mecarbam_CONF332_gas

Title:	Mecarbam_CONF332_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382531
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_CONF332_gas
S	-0.417650	-0.335864	-1.396896
S	-1.216742	0.311581	1.881933
P	-1.813494	-0.262122	0.143051
O	-3.004686	0.582828	-0.504812
O	-2.350272	-1.770932	0.051373
O	3.360351	-0.354167	0.290294
O	0.468264	3.068932	0.096507
O	2.491262	0.191745	-1.701072
N	1.850534	1.280556	0.213881
C	0.035111	1.419434	-1.525064
C	0.803540	2.004761	-0.354503
C	-3.825105	1.485690	0.255524
C	-1.960517	-2.779787	0.990699
C	2.254863	1.612727	1.575997
C	2.560377	0.340704	-0.508831
C	-3.348878	2.909638	0.089625
C	-0.539829	-3.253216	0.775599
C	4.121062	-1.412530	-0.299996
C	3.305436	-2.680542	-0.426766
H	-0.864339	2.020968	-1.645366
H	0.611445	1.494814	-2.445769
H	-3.826337	1.203348	1.309866
H	-4.835701	1.356877	-0.131712
H	-2.670211	-3.591978	0.836742
H	-2.088654	-2.403851	2.008228
H	3.276254	1.988947	1.603962
H	2.171987	0.741013	2.219618
H	1.593391	2.383740	1.952062
H	-3.356138	3.211393	-0.957773
H	-2.341701	3.041759	0.484044
H	-4.012376	3.582191	0.634258
H	-0.326911	-4.081945	1.451535
H	0.179140	-2.460832	0.985059
H	-0.384336	-3.601932	-0.245204
H	4.960181	-1.558087	0.379025
H	4.516467	-1.101295	-1.267584
H	2.919918	-3.001509	0.540796
H	2.467426	-2.551330	-1.110142
H	3.934993	-3.480460	-0.817307

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	1.817276
S1	P3	2.079725
S2	P3	1.925866
P3	O5	1.604071
P3	O4	1.597688
O4	C12	1.437483
O5	C13	1.432491
O6	C18	1.430823
O6	C15	1.327179
O7	C11	1.203445
O8	C15	1.203497
N9	C14	1.459171
N9	C11	1.394177
N9	C15	1.381851
C10	C11	1.517664
C10	H21	1.088825
C10	H20	1.088727
C12	C16	1.510610
C12	H22	1.091492
C12	H23	1.089885
C13	C17	1.512864
C13	H25	1.092297
C13	H24	1.089506
C14	H26	1.088836
C14	H28	1.083250
C14	H27	1.086739
C16	H30	1.089692
C16	H31	1.090496
C16	H29	1.090024
C17	H32	1.090420
C17	H34	1.089871
C17	H33	1.090258
C18	H35	1.089209
C18	H36	1.090614
C18	C19	1.513001
C19	H39	1.090290
C19	H38	1.089018
C19	H37	1.089872

Total SCF energy

	Value	Units
Total Energy	-1961.97164889	Eh
Nuclear Repulsion	2194.69712095	Eh
Electronic Energy	-4156.66876984	Eh
One Electron Energy	-7067.01825517	Eh
Two Electron Energy	2910.34948533	Eh
Potential Energy	-3918.39103690	Eh
Kinetic Energy	1956.41938801	Eh
Virial Ratio	2.00283797
Dispersion correction	-0.022334985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.82099	-4.46670	0.35429
y	-7.50118	6.49231	-1.00886
z	4.85795	-4.56201	0.29594
μ [Debye]			2.82002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97164889	Eh
Final Single Point Energy	-1961.99398387
Nuclear Repulsion	2194.69712095	Eh
Dispersion correction	-0.022334985	Eh

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