Mecarbam_CONF951_gas

Title:	Mecarbam_CONF951_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382457
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_CONF951_gas
S	0.257096	-1.175691	0.423642
S	-2.759739	-0.372179	1.813427
P	-1.733888	-0.591741	0.202991
O	-1.608794	0.686100	-0.746610
O	-2.230797	-1.718594	-0.825713
O	3.781300	0.859133	-1.042118
O	0.449235	2.289412	1.594445
O	3.158908	-0.524262	0.598906
N	2.090626	1.487630	0.263852
C	0.752595	-0.041070	1.758278
C	1.087531	1.336149	1.228094
C	-2.670412	1.638215	-0.905709
C	-2.659108	-3.002215	-0.345959
C	2.165503	2.763778	-0.441901
C	3.023955	0.502915	-0.012734
C	-2.067181	3.013013	-1.058063
C	-4.166338	-3.099419	-0.339013
C	4.771632	-0.076748	-1.482602
C	4.179274	-1.170708	-2.344381
H	1.583833	-0.514920	2.271828
H	-0.077236	0.071525	2.456044
H	-3.335615	1.604690	-0.039958
H	-3.247596	1.356993	-1.789201
H	-2.259149	-3.194194	0.653492
H	-2.219208	-3.736249	-1.021919
H	1.366567	3.400927	-0.083412
H	2.046756	2.618236	-1.513086
H	3.114093	3.263386	-0.254797
H	-1.516134	3.296117	-0.162387
H	-2.861304	3.743108	-1.214683
H	-1.394285	3.062033	-1.913920
H	-4.466776	-4.102288	-0.033671
H	-4.579640	-2.912176	-1.329622
H	-4.599495	-2.388317	0.362729
H	5.301741	-0.495016	-0.625980
H	5.474931	0.526967	-2.054436
H	3.496264	-1.804010	-1.781429
H	3.647047	-0.756435	-3.200221
H	4.981870	-1.802761	-2.725580

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	1.820477
S1	P3	2.086553
S2	P3	1.921999
P3	O5	1.604664
P3	O4	1.596956
O4	C12	1.434876
O5	C13	1.435722
O6	C15	1.326685
O6	C18	1.432011
O7	C11	1.204303
O8	C15	1.203083
N9	C15	1.384654
N9	C11	1.399610
N9	C14	1.460222
C10	H20	1.085921
C10	C11	1.513278
C10	H21	1.090034
C12	H22	1.092311
C12	C16	1.509029
C12	H23	1.092147
C13	C17	1.510377
C13	H25	1.090523
C13	H24	1.093492
C14	H28	1.088319
C14	H27	1.087530
C14	H26	1.082946
C16	H31	1.089809
C16	H30	1.090046
C16	H29	1.089053
C17	H34	1.088914
C17	H32	1.090524
C17	H33	1.089580
C18	H35	1.090763
C18	C19	1.513374
C18	H36	1.089080
C19	H39	1.090396
C19	H38	1.089656
C19	H37	1.088342

Total SCF energy

	Value	Units
Total Energy	-1961.97406685	Eh
Nuclear Repulsion	2128.76369573	Eh
Electronic Energy	-4090.73776258	Eh
One Electron Energy	-6935.19393389	Eh
Two Electron Energy	2844.45617131	Eh
Potential Energy	-3918.39152114	Eh
Kinetic Energy	1956.41745429	Eh
Virial Ratio	2.00284020
Dispersion correction	-0.019539041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.80689	-0.91609	0.89080
y	1.65849	-1.75381	-0.09532
z	-14.11800	12.60685	-1.51115
μ [Debye]			4.46530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97406685	Eh
Final Single Point Energy	-1961.99360589
Nuclear Repulsion	2128.76369573	Eh
Dispersion correction	-0.019539041	Eh

Report data

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