Mecarbam_CONF772_gas

Title:	Mecarbam_CONF772_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382478
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_CONF772_gas
S	0.062407	1.263794	0.672635
S	-2.047796	-0.393809	2.623193
P	-1.559098	-0.024428	0.808535
O	-2.728061	0.572735	-0.125014
O	-1.038887	-1.238628	-0.094687
O	3.569070	-0.744626	0.049043
O	0.190350	-0.175350	-2.847750
O	2.864687	1.341502	-0.361622
N	1.840708	-0.470091	-1.327149
C	0.223469	1.444494	-1.135482
C	0.750571	0.219918	-1.858782
C	-3.773610	1.397378	0.399105
C	-1.826844	-2.421970	-0.294322
C	2.019553	-1.867593	-1.702037
C	2.772037	0.151796	-0.515578
C	-3.306333	2.797591	0.727039
C	-2.547622	-2.389567	-1.622475
C	4.611539	-0.254411	0.898955
C	5.820368	0.209716	0.116209
H	0.878092	2.301822	-1.279099
H	-0.744034	1.678618	-1.574508
H	-4.204617	0.919946	1.282002
H	-4.533391	1.414715	-0.381882
H	-2.522460	-2.553756	0.539079
H	-1.119911	-3.250952	-0.257200
H	2.980660	-2.028608	-2.187114
H	1.237781	-2.137614	-2.402232
H	1.950804	-2.510667	-0.826925
H	-2.844004	3.279234	-0.134277
H	-2.592000	2.801736	1.549419
H	-4.162622	3.401552	1.028464
H	-3.306848	-1.610772	-1.649870
H	-3.040472	-3.348311	-1.788770
H	-1.853754	-2.216003	-2.443705
H	4.864691	-1.105220	1.529947
H	4.228959	0.540314	1.540022
H	6.197119	-0.578101	-0.535689
H	5.599007	1.088693	-0.486057
H	6.618496	0.475536	0.809791

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	1.824248
S1	P3	2.075395
S2	P3	1.915268
P3	O4	1.610774
P3	O5	1.600222
O4	C12	1.431052
O5	C13	1.435628
O6	C18	1.431574
O6	C15	1.325757
O7	C11	1.203388
O8	C15	1.203199
N9	C14	1.457923
N9	C15	1.383027
N9	C11	1.395401
C10	H20	1.088195
C10	C11	1.516768
C10	H21	1.087943
C12	C16	1.512113
C12	H22	1.092344
C12	H23	1.089729
C13	H25	1.090112
C13	H24	1.093529
C13	C17	1.511477
C14	H28	1.088160
C14	H26	1.088555
C14	H27	1.083675
C16	H30	1.089311
C16	H31	1.090347
C16	H29	1.089768
C17	H34	1.089034
C17	H32	1.087978
C17	H33	1.090754
C18	H35	1.089088
C18	C19	1.513067
C18	H36	1.090377
C19	H38	1.088267
C19	H39	1.090286
C19	H37	1.089756

Total SCF energy

	Value	Units
Total Energy	-1961.97228994	Eh
Nuclear Repulsion	2160.70482570	Eh
Electronic Energy	-4122.67711564	Eh
One Electron Energy	-6998.87119703	Eh
Two Electron Energy	2876.19408139	Eh
Potential Energy	-3918.39418361	Eh
Kinetic Energy	1956.42189367	Eh
Virial Ratio	2.00283701
Dispersion correction	-0.021444852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.81360	-3.36363	0.44997
y	-3.48561	3.06775	-0.41786
z	-7.54859	7.07174	-0.47685
μ [Debye]			1.97618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97228994	Eh
Final Single Point Energy	-1961.99373479
Nuclear Repulsion	2160.7048257	Eh
Dispersion correction	-0.021444852	Eh

Report data

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