Mecarbam_CONF205_gas

Title:	Mecarbam_CONF205_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382545
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_CONF205_gas
S	-1.236224	1.074571	-1.638828
S	-0.961954	-0.023117	1.553026
P	-2.122849	0.148098	0.021566
O	-3.448211	1.031133	0.185843
O	-2.814005	-1.175327	-0.524202
O	4.239978	-0.261593	0.301168
O	0.324901	-1.371654	-1.567363
O	3.087060	1.430241	-0.592005
N	2.286137	-0.730099	-0.658734
C	0.513554	0.967779	-1.198291
C	1.014886	-0.465982	-1.178043
C	-3.366601	2.359677	0.714616
C	-2.445851	-2.493601	-0.101911
C	2.651611	-2.129545	-0.446643
C	3.197918	0.261454	-0.332215
C	-3.803141	2.386256	2.160849
C	-3.342214	-2.963584	1.019687
C	5.279664	0.639430	0.695067
C	6.329210	-0.168180	1.419387
H	0.676428	1.461617	-0.243691
H	1.039250	1.553001	-1.953246
H	-4.020896	2.971484	0.093305
H	-2.353916	2.759115	0.608796
H	-1.399140	-2.519104	0.202975
H	-2.549595	-3.120851	-0.986474
H	2.785975	-2.338148	0.612626
H	3.568666	-2.377359	-0.976449
H	1.853572	-2.753475	-0.828619
H	-4.813571	1.995575	2.275587
H	-3.796611	3.413428	2.526892
H	-3.129916	1.799083	2.783486
H	-3.197191	-2.358686	1.914432
H	-3.104375	-3.997701	1.271894
H	-4.393174	-2.919737	0.735614
H	4.868435	1.418700	1.339662
H	5.697634	1.129864	-0.186698
H	5.922412	-0.646331	2.309867
H	6.756141	-0.939255	0.778946
H	7.138386	0.490220	1.734037

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	2.097943
S1	C10	1.807540
S2	P3	1.929342
P3	O4	1.601038
P3	O5	1.589658
O4	C12	1.432233
O5	C13	1.432380
O6	C18	1.431065
O6	C15	1.326892
O7	C11	1.203283
O8	C15	1.202432
N9	C14	1.461849
N9	C11	1.398399
N9	C15	1.386051
C10	H20	1.087044
C10	H21	1.090320
C10	C11	1.519018
C12	C16	1.510915
C12	H23	1.093746
C12	H22	1.090155
C13	H24	1.090509
C13	H25	1.089338
C13	C17	1.510739
C14	H26	1.087943
C14	H27	1.087702
C14	H28	1.082617
C16	H30	1.090464
C16	H29	1.089388
C16	H31	1.088890
C17	H34	1.089558
C17	H33	1.090676
C17	H32	1.089726
C18	C19	1.509444
C18	H36	1.092124
C18	H35	1.091730
C19	H39	1.089615
C19	H37	1.089526
C19	H38	1.089491

Total SCF energy

	Value	Units
Total Energy	-1961.97403949	Eh
Nuclear Repulsion	2094.44507429	Eh
Electronic Energy	-4056.41911378	Eh
One Electron Energy	-6866.79969888	Eh
Two Electron Energy	2810.38058509	Eh
Potential Energy	-3918.38873247	Eh
Kinetic Energy	1956.41469298	Eh
Virial Ratio	2.00284160
Dispersion correction	-0.018621860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.18113	-7.84005	1.34108
y	-4.74512	4.58338	-0.16173
z	13.05390	-12.53352	0.52038
μ [Debye]			3.67943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97403949	Eh
Final Single Point Energy	-1961.99266135
Nuclear Repulsion	2094.44507429	Eh
Dispersion correction	-0.018621860	Eh

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