Mecarbam_CONF146_gas

Title:	Mecarbam_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382556
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_CONF146_gas
S	-1.235064	-0.457923	-1.566287
S	-0.510684	-1.408751	1.613287
P	-1.831638	-0.667729	0.440096
O	-2.391697	0.726835	0.953496
O	-3.190465	-1.495385	0.217541
O	4.280770	0.727830	0.320787
O	0.046634	1.928543	-0.496613
O	3.222195	-0.387685	-1.303798
N	2.142901	1.220037	-0.064332
C	0.545504	-0.239907	-1.337237
C	0.872059	1.063240	-0.625308
C	-3.234203	1.593241	0.185021
C	-3.151312	-2.896904	-0.065397
C	2.334259	2.315233	0.884296
C	3.222869	0.432091	-0.423027
C	-3.203136	2.961106	0.821668
C	-4.571200	-3.393173	-0.192894
C	5.487189	-0.000006	0.065799
C	5.477480	-1.372018	0.703384
H	0.977718	-0.253925	-2.337751
H	0.937888	-1.102417	-0.803897
H	-4.248307	1.186418	0.172355
H	-2.872168	1.646645	-0.844062
H	-2.624192	-3.413729	0.740397
H	-2.594796	-3.070579	-0.991394
H	1.377803	2.792935	1.056537
H	3.027862	3.059057	0.496088
H	2.711328	1.935530	1.830353
H	-3.857721	3.635057	0.268716
H	-2.195634	3.372732	0.800615
H	-3.548465	2.930217	1.854590
H	-5.130650	-3.234292	0.728425
H	-4.566402	-4.462785	-0.402739
H	-5.097104	-2.894414	-1.006572
H	6.270067	0.620586	0.499592
H	5.664917	-0.067942	-1.008500
H	5.286307	-1.310573	1.774350
H	4.732224	-2.023392	0.251183
H	6.453417	-1.838710	0.566537

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	2.103685
S1	C10	1.808430
S2	P3	1.915831
P3	O4	1.588098
P3	O5	1.606535
O4	C12	1.432142
O5	C13	1.430329
O6	C18	1.431856
O6	C15	1.326603
O7	C11	1.202763
O8	C15	1.203242
N9	C15	1.384143
N9	C11	1.397970
N9	C14	1.461495
C10	H21	1.087355
C10	H20	1.089970
C10	C11	1.520419
C12	H23	1.092215
C12	H22	1.092736
C12	C16	1.509086
C13	H24	1.092825
C13	H25	1.094232
C13	C17	1.509510
C14	H27	1.088607
C14	H28	1.086913
C14	H26	1.082901
C16	H29	1.090159
C16	H31	1.089557
C16	H30	1.088549
C17	H33	1.090013
C17	H34	1.089682
C17	H32	1.089521
C18	H35	1.089132
C18	C19	1.512953
C18	H36	1.091018
C19	H39	1.090404
C19	H37	1.089629
C19	H38	1.088201

Total SCF energy

	Value	Units
Total Energy	-1961.97566095	Eh
Nuclear Repulsion	2094.68594730	Eh
Electronic Energy	-4056.66160825	Eh
One Electron Energy	-6867.30790581	Eh
Two Electron Energy	2810.64629756	Eh
Potential Energy	-3918.38589254	Eh
Kinetic Energy	1956.41023159	Eh
Virial Ratio	2.00284471
Dispersion correction	-0.018589082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.66579	-2.00185	0.66395
y	0.31698	-0.14736	0.16962
z	2.30457	-2.62935	-0.32477
μ [Debye]			1.92754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97566095	Eh
Final Single Point Energy	-1961.99425003
Nuclear Repulsion	2094.6859473	Eh
Dispersion correction	-0.018589082	Eh

Report data

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