Mecarbam_CONF623_gas

Title:	Mecarbam_CONF623_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382494
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_CONF623_gas
S	0.029806	-0.549714	-1.493370
S	-0.748970	-0.326384	1.865456
P	-1.354173	-0.609346	0.058456
O	-2.471865	0.416407	-0.456984
O	-1.902708	-2.081022	-0.259717
O	3.607286	0.042873	0.501227
O	0.164069	2.885072	0.040665
O	2.896125	0.476235	-1.575998
N	1.895707	1.445277	0.250789
C	0.259251	1.248814	-1.648770
C	0.774341	1.944267	-0.401753
C	-3.258508	1.260107	0.395785
C	-2.428541	-2.941016	0.755299
C	2.118161	1.835797	1.640025
C	2.810112	0.621690	-0.385015
C	-3.483940	2.581240	-0.297618
C	-3.788023	-2.491151	1.242054
C	4.559036	-0.902992	0.002960
C	3.923989	-2.251204	-0.260076
H	-0.690034	1.713494	-1.904296
H	0.940321	1.371254	-2.488151
H	-2.746948	1.404651	1.349399
H	-4.204989	0.750644	0.593120
H	-1.723120	-3.003076	1.587316
H	-2.487847	-3.922144	0.285405
H	3.073319	2.345882	1.752273
H	2.091321	0.964493	2.288898
H	1.326785	2.513181	1.936332
H	-3.973620	2.450957	-1.262335
H	-2.541984	3.107980	-0.444703
H	-4.126377	3.208557	0.320751
H	-4.483000	-2.357635	0.413348
H	-3.719721	-1.556787	1.799980
H	-4.204890	-3.241963	1.913777
H	5.307932	-0.974340	0.790657
H	5.044039	-0.514342	-0.893568
H	3.442220	-2.641776	0.635865
H	3.184562	-2.199831	-1.057331
H	4.693938	-2.961285	-0.563352

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	1.819752
S1	P3	2.080173
S2	P3	1.926548
P3	O5	1.602484
P3	O4	1.602212
O4	C12	1.434521
O5	C13	1.430506
O6	C15	1.325119
O6	C18	1.431349
O7	C11	1.205520
O8	C15	1.202911
N9	C15	1.385164
N9	C14	1.460126
N9	C11	1.390059
C10	C11	1.517901
C10	H21	1.087846
C10	H20	1.087365
C12	C16	1.508980
C12	H22	1.091772
C12	H23	1.092849
C13	H24	1.092576
C13	C17	1.512448
C13	H25	1.089463
C14	H26	1.088629
C14	H28	1.083016
C14	H27	1.086705
C16	H31	1.090244
C16	H30	1.089206
C16	H29	1.089697
C17	H33	1.090405
C17	H34	1.090279
C17	H32	1.089758
C18	C19	1.513324
C18	H35	1.089221
C18	H36	1.090889
C19	H37	1.089660
C19	H39	1.090419
C19	H38	1.088580

Total SCF energy

	Value	Units
Total Energy	-1961.97204264	Eh
Nuclear Repulsion	2180.38157999	Eh
Electronic Energy	-4142.35362263	Eh
One Electron Energy	-7038.51690720	Eh
Two Electron Energy	2896.16328457	Eh
Potential Energy	-3918.39467237	Eh
Kinetic Energy	1956.42262973	Eh
Virial Ratio	2.00283651
Dispersion correction	-0.021653660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.72073	4.64758	-0.07315
y	-3.17698	2.48721	-0.68978
z	6.04758	-5.68703	0.36054
μ [Debye]			1.98705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97204264	Eh
Final Single Point Energy	-1961.9936963
Nuclear Repulsion	2180.38157999	Eh
Dispersion correction	-0.021653660	Eh

Report data

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