Mecarbam_CONF60_gas

Title:	Mecarbam_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382496
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_CONF60_gas
S	-1.141012	-0.044094	-1.955413
S	-0.858004	-0.809382	1.336858
P	-2.051317	-0.258949	-0.076327
O	-2.901054	1.064307	0.158730
O	-3.267115	-1.234289	-0.441115
O	4.267665	0.558452	0.482812
O	0.197711	2.121398	-0.544620
O	3.224737	-0.485101	-1.197134
N	2.239161	1.277445	-0.090824
C	0.604947	-0.021393	-1.489755
C	0.976960	1.217041	-0.692039
C	-2.659303	1.972259	1.240357
C	-3.023692	-2.620205	-0.708361
C	2.486855	2.367613	0.850789
C	3.247179	0.360406	-0.341982
C	-3.521299	1.628318	2.433100
C	-3.372122	-3.467680	0.493966
C	5.395859	-0.314315	0.357817
C	5.177028	-1.635627	1.061439
H	1.154926	-0.055911	-2.430460
H	0.846357	-0.932084	-0.947600
H	-2.897097	2.959699	0.846673
H	-1.603272	1.968741	1.512476
H	-1.983644	-2.781577	-1.007754
H	-3.648565	-2.875189	-1.565011
H	1.624753	3.022514	0.851181
H	3.360638	2.945445	0.558138
H	2.636625	1.981943	1.857147
H	-4.578349	1.610344	2.169460
H	-3.381709	2.376023	3.214878
H	-3.247485	0.657664	2.845428
H	-4.406331	-3.313164	0.799847
H	-2.721712	-3.238259	1.336490
H	-3.248996	-4.522501	0.246444
H	6.213996	0.237036	0.819412
H	5.639814	-0.466095	-0.694498
H	6.095279	-2.222066	1.018610
H	4.924507	-1.489483	2.111350
H	4.388937	-2.219180	0.589168

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	2.098995
S1	C10	1.807132
S2	P3	1.929783
P3	O4	1.590066
P3	O5	1.600788
O4	C12	1.432738
O5	C13	1.432284
O6	C15	1.326989
O6	C18	1.431841
O7	C11	1.202840
O8	C15	1.202776
N9	C15	1.385692
N9	C11	1.399378
N9	C14	1.461661
C10	C11	1.519363
C10	H20	1.090227
C10	H21	1.087000
C12	H23	1.090533
C12	H22	1.089298
C12	C16	1.511280
C13	H24	1.094247
C13	H25	1.090565
C13	C17	1.511690
C14	H27	1.087672
C14	H28	1.088085
C14	H26	1.082643
C16	H30	1.090745
C16	H29	1.089580
C16	H31	1.089568
C17	H34	1.090447
C17	H33	1.088813
C17	H32	1.089508
C18	C19	1.512890
C18	H36	1.090834
C18	H35	1.089223
C19	H37	1.090381
C19	H38	1.089696
C19	H39	1.088422

Total SCF energy

	Value	Units
Total Energy	-1961.97371594	Eh
Nuclear Repulsion	2106.26823524	Eh
Electronic Energy	-4068.24195118	Eh
One Electron Energy	-6890.46095558	Eh
Two Electron Energy	2822.21900440	Eh
Potential Energy	-3918.38471085	Eh
Kinetic Energy	1956.41099490	Eh
Virial Ratio	2.00284333
Dispersion correction	-0.018923636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.93194	-5.66188	1.27006
y	-5.79659	5.66339	-0.13320
z	13.06975	-12.54553	0.52422
μ [Debye]			3.50877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97371594	Eh
Final Single Point Energy	-1961.99263958
Nuclear Repulsion	2106.26823524	Eh
Dispersion correction	-0.018923636	Eh

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