Mecarbam_CONF95_gas

Title:	Mecarbam_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382459
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_CONF95_gas
S	-1.206707	0.307986	-1.782394
S	-0.539045	-0.769148	1.384648
P	-1.880128	-0.510777	0.023032
O	-3.136854	0.397864	0.417969
O	-2.628317	-1.825385	-0.488949
O	4.179559	0.436354	0.610047
O	0.212359	2.347626	-0.218639
O	3.251592	0.054311	-1.391262
N	2.176626	1.317264	0.194982
C	0.575812	0.354282	-1.474967
C	0.953628	1.435569	-0.471758
C	-2.978883	1.699138	1.005845
C	-2.886225	-2.939063	0.374172
C	2.360306	2.083599	1.424061
C	3.212157	0.542477	-0.291534
C	-3.279909	2.787323	0.001891
C	-3.950120	-2.650470	1.409208
C	5.333337	-0.330739	0.249982
C	5.102640	-1.818228	0.402701
H	1.025625	0.567503	-2.445352
H	0.922137	-0.629712	-1.174065
H	-1.972538	1.812775	1.414770
H	-3.678353	1.731969	1.841771
H	-1.954571	-3.249255	0.853522
H	-3.202554	-3.737806	-0.295712
H	1.460474	2.657539	1.607703
H	3.197503	2.773735	1.338318
H	2.529956	1.417925	2.267077
H	-3.237250	3.756498	0.499700
H	-4.276422	2.671519	-0.423469
H	-2.548953	2.793822	-0.803716
H	-3.611737	-1.917152	2.140281
H	-4.187337	-3.568559	1.947729
H	-4.865326	-2.282587	0.947155
H	6.107242	0.011132	0.935859
H	5.647259	-0.085443	-0.765656
H	6.038923	-2.348019	0.224632
H	4.766914	-2.065471	1.409512
H	4.370537	-2.189298	-0.311768

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	2.093665
S1	C10	1.809428
S2	P3	1.928538
P3	O4	1.600301
P3	O5	1.596905
O4	C12	1.436617
O5	C13	1.432401
O6	C15	1.326641
O6	C18	1.431531
O7	C11	1.202247
O8	C15	1.203853
N9	C15	1.381780
N9	C11	1.397949
N9	C14	1.460015
C10	C11	1.522614
C10	H20	1.090615
C10	H21	1.085692
C12	H22	1.092183
C12	H23	1.090462
C12	C16	1.510856
C13	H25	1.089403
C13	H24	1.092691
C13	C17	1.512104
C14	H28	1.087464
C14	H26	1.082972
C14	H27	1.088365
C16	H31	1.087815
C16	H30	1.089670
C16	H29	1.090382
C17	H34	1.089235
C17	H32	1.089370
C17	H33	1.090488
C18	H35	1.089143
C18	C19	1.513000
C18	H36	1.090980
C19	H37	1.090419
C19	H38	1.089729
C19	H39	1.088179

Total SCF energy

	Value	Units
Total Energy	-1961.97283887	Eh
Nuclear Repulsion	2120.61752003	Eh
Electronic Energy	-4082.59035890	Eh
One Electron Energy	-6919.17120166	Eh
Two Electron Energy	2836.58084276	Eh
Potential Energy	-3918.39352323	Eh
Kinetic Energy	1956.42068435	Eh
Virial Ratio	2.00283791
Dispersion correction	-0.019879671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.02303	-3.23145	0.79157
y	-2.48720	2.22299	-0.26421
z	9.59834	-8.90182	0.69652
μ [Debye]			2.76289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97283887	Eh
Final Single Point Energy	-1961.99271854
Nuclear Repulsion	2120.61752003	Eh
Dispersion correction	-0.019879671	Eh

Report data

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