Mecarbam_CONF80_gas

Title:	Mecarbam_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382476
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_CONF80_gas
S	-0.989177	-0.359172	-1.886734
S	-1.116132	-0.908065	1.449139
P	-2.077507	-0.276728	-0.099708
O	-2.703047	1.183470	-0.041226
O	-3.394827	-1.086629	-0.522431
O	4.336211	0.324425	0.747045
O	0.292744	1.826940	-0.457595
O	3.339316	-0.788804	-0.916732
N	2.308923	0.994261	0.113110
C	0.708432	-0.368914	-1.265487
C	1.069396	0.911897	-0.532620
C	-2.618231	2.029072	1.110006
C	-3.360430	-2.514168	-0.629211
C	2.531650	2.130118	1.006055
C	3.336114	0.087214	-0.092585
C	-3.742702	1.746562	2.079181
C	-4.001637	-3.152038	0.581031
C	5.504726	-0.495502	0.633333
C	6.439824	-0.004560	-0.449722
H	1.334873	-0.512178	-2.144609
H	0.856220	-1.235849	-0.623678
H	-2.672709	3.044794	0.720630
H	-1.648241	1.908173	1.594722
H	-2.334180	-2.870419	-0.755733
H	-3.904137	-2.762109	-1.541125
H	1.634828	2.736442	1.021155
H	3.358833	2.745767	0.658377
H	2.743504	1.789564	2.016644
H	-4.715917	1.841879	1.598883
H	-3.702802	2.456397	2.906277
H	-3.656598	0.743634	2.496555
H	-5.024244	-2.801449	0.716193
H	-3.435117	-2.930942	1.484152
H	-4.031078	-4.234542	0.454274
H	5.221000	-1.534901	0.465642
H	5.977653	-0.427299	1.612083
H	6.723971	1.034972	-0.288066
H	7.351169	-0.602959	-0.438816
H	5.995064	-0.097447	-1.438964

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	2.093973
S1	C10	1.807739
S2	P3	1.929185
P3	O4	1.589622
P3	O5	1.603111
O4	C12	1.430934
O5	C13	1.431940
O6	C15	1.327193
O6	C18	1.432005
O7	C11	1.202548
O8	C15	1.202762
N9	C15	1.385701
N9	C11	1.400064
N9	C14	1.461892
C10	H21	1.088732
C10	H20	1.088948
C10	C11	1.519166
C12	H23	1.091076
C12	H22	1.089161
C12	C16	1.511141
C13	H24	1.093669
C13	H25	1.090266
C13	C17	1.510864
C14	H27	1.088180
C14	H28	1.087267
C14	H26	1.082657
C16	H30	1.090663
C16	H29	1.089458
C16	H31	1.089715
C17	H34	1.090298
C17	H33	1.088786
C17	H32	1.089452
C18	C19	1.512759
C18	H36	1.089157
C18	H35	1.090399
C19	H37	1.089724
C19	H38	1.090298
C19	H39	1.088595

Total SCF energy

	Value	Units
Total Energy	-1961.97334320	Eh
Nuclear Repulsion	2094.39690640	Eh
Electronic Energy	-4056.37024960	Eh
One Electron Energy	-6866.77602538	Eh
Two Electron Energy	2810.40577578	Eh
Potential Energy	-3918.38996315	Eh
Kinetic Energy	1956.41661995	Eh
Virial Ratio	2.00284026
Dispersion correction	-0.018771617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.27338	-5.98335	1.29003
y	-0.79180	0.82336	0.03155
z	9.66042	-9.14681	0.51361
μ [Debye]			3.53023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.9733432	Eh
Final Single Point Energy	-1961.99211482
Nuclear Repulsion	2094.3969064	Eh
Dispersion correction	-0.018771617	Eh

Report data

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