Mecarbam_CONF344_gas

Title:	Mecarbam_CONF344_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382529
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_CONF344_gas
S	0.273915	-1.228905	0.539680
S	-2.838578	-0.322418	1.655816
P	-1.599167	-0.388102	0.187828
O	-1.187555	1.022716	-0.450683
O	-2.041535	-1.248306	-1.091635
O	3.440259	0.728375	-1.206522
O	0.611346	2.215351	1.943563
O	3.192585	-0.524562	0.631577
N	2.015155	1.427303	0.354346
C	0.792036	-0.135309	1.899118
C	1.142434	1.264032	1.432185
C	-2.018458	2.186640	-0.331921
C	-2.995257	-2.314424	-0.999904
C	1.982424	2.693398	-0.368576
C	2.908080	0.442017	-0.026108
C	-3.227145	2.119910	-1.236341
C	-2.416461	-3.554205	-0.356707
C	4.377076	-0.210295	-1.745547
C	3.690709	-1.399528	-2.380715
H	1.628951	-0.630377	2.385233
H	-0.022198	-0.041916	2.617772
H	-1.368934	3.017546	-0.604356
H	-2.312992	2.319301	0.710528
H	-3.292309	-2.510834	-2.029549
H	-3.875462	-1.972228	-0.451024
H	1.308486	3.365081	0.149564
H	1.627232	2.546358	-1.386693
H	2.966653	3.156128	-0.398253
H	-2.941414	1.939321	-2.272095
H	-3.766121	3.066767	-1.194406
H	-3.915676	1.335991	-0.921268
H	-1.519177	-3.892608	-0.874051
H	-3.150936	-4.359150	-0.394543
H	-2.169339	-3.381901	0.690707
H	5.077571	-0.528333	-0.972055
H	4.931119	0.359528	-2.490340
H	2.988062	-1.085710	-3.151897
H	4.439669	-2.037544	-2.850960
H	3.156715	-1.997866	-1.645205

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	1.820020
S1	P3	2.083071
S2	P3	1.922353
P3	O5	1.603953
P3	O4	1.602351
O4	C12	1.434999
O5	C13	1.433390
O6	C15	1.326119
O6	C18	1.431529
O7	C11	1.203565
O8	C15	1.203232
N9	C15	1.383058
N9	C11	1.396437
N9	C14	1.458315
C10	H20	1.087119
C10	C11	1.516232
C10	H21	1.090029
C12	H22	1.089269
C12	H23	1.091352
C12	C16	1.511077
C13	H25	1.092304
C13	H24	1.089489
C13	C17	1.511874
C14	H28	1.087983
C14	H27	1.088276
C14	H26	1.083430
C16	H29	1.089514
C16	H30	1.090317
C16	H31	1.089897
C17	H34	1.089878
C17	H33	1.090331
C17	H32	1.089624
C18	H36	1.089210
C18	C19	1.512882
C18	H35	1.090931
C19	H39	1.088179
C19	H37	1.089457
C19	H38	1.090475

Total SCF energy

	Value	Units
Total Energy	-1961.97290008	Eh
Nuclear Repulsion	2172.60572080	Eh
Electronic Energy	-4134.57862088	Eh
One Electron Energy	-7022.75711652	Eh
Two Electron Energy	2888.17849564	Eh
Potential Energy	-3918.40425302	Eh
Kinetic Energy	1956.43135294	Eh
Virial Ratio	2.00283248
Dispersion correction	-0.021115299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75892	-0.19122	0.56770
y	-1.09548	1.06532	-0.03017
z	-15.13024	13.43729	-1.69295
μ [Debye]			4.53928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97290008	Eh
Final Single Point Energy	-1961.99401538
Nuclear Repulsion	2172.6057208	Eh
Dispersion correction	-0.021115299	Eh

Report data

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