Mecarbam_CONF383_gas

Title:	Mecarbam_CONF383_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382525
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_CONF383_gas
S	-1.481201	0.166793	-1.434817
S	-0.634710	-0.756891	1.708073
P	-2.089788	-0.351205	0.515245
O	-3.135409	0.764976	0.953352
O	-3.175483	-1.499156	0.267211
O	4.196546	0.305570	0.318062
O	0.205238	2.248301	-0.247566
O	2.962682	-0.429543	-1.395033
N	2.166805	1.179353	0.043370
C	0.321075	0.104855	-1.278769
C	0.870556	1.271844	-0.472528
C	-2.723267	2.063739	1.405985
C	-2.759354	-2.807284	-0.125335
C	2.553008	2.131835	1.081973
C	3.101186	0.275045	-0.429862
C	-3.033897	3.114841	0.366389
C	-3.996708	-3.619241	-0.425945
C	5.268221	-0.563784	-0.060495
C	6.389148	-0.359557	0.929983
H	0.698363	0.141948	-2.301592
H	0.618905	-0.853342	-0.863689
H	-1.661130	2.063766	1.657681
H	-3.278734	2.245420	2.326392
H	-2.175113	-3.260033	0.679627
H	-2.117801	-2.743478	-1.010429
H	1.698802	2.756204	1.311513
H	3.367450	2.772699	0.749118
H	2.858267	1.608404	1.984585
H	-2.452764	2.957529	-0.539504
H	-2.777340	4.098210	0.761628
H	-4.093573	3.120757	0.112572
H	-4.564011	-3.185139	-1.248248
H	-4.647772	-3.685283	0.444824
H	-3.710957	-4.631549	-0.710619
H	5.592779	-0.330801	-1.076727
H	4.922579	-1.599360	-0.055675
H	7.221424	-1.014901	0.674977
H	6.755824	0.666265	0.916600
H	6.074862	-0.599156	1.945313

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	2.107473
S1	C10	1.810079
S2	P3	1.924752
P3	O4	1.590950
P3	O5	1.599389
O4	C12	1.435800
O5	C13	1.427745
O6	C15	1.326701
O6	C18	1.430933
O7	C11	1.202798
O8	C15	1.202989
N9	C15	1.383759
N9	C11	1.398201
N9	C14	1.461188
C10	H20	1.090820
C10	H21	1.085880
C10	C11	1.521124
C12	H22	1.091552
C12	H23	1.090275
C12	C16	1.510651
C13	H24	1.092833
C13	H25	1.095013
C13	C17	1.510194
C14	H27	1.088492
C14	H28	1.087139
C14	H26	1.082679
C16	H30	1.090436
C16	H29	1.087706
C16	H31	1.089666
C17	H34	1.089707
C17	H32	1.089247
C17	H33	1.089259
C18	C19	1.509713
C18	H36	1.091746
C18	H35	1.091946
C19	H37	1.089581
C19	H39	1.089531
C19	H38	1.089468

Total SCF energy

	Value	Units
Total Energy	-1961.97586384	Eh
Nuclear Repulsion	2092.45678085	Eh
Electronic Energy	-4054.43264469	Eh
One Electron Energy	-6862.67097465	Eh
Two Electron Energy	2808.23832996	Eh
Potential Energy	-3918.37708637	Eh
Kinetic Energy	1956.40122254	Eh
Virial Ratio	2.00284944
Dispersion correction	-0.019023755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.04354	-8.70210	1.34145
y	-0.71433	0.59263	-0.12170
z	2.68518	-2.64875	0.03643
μ [Debye]			3.42494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97586384	Eh
Final Single Point Energy	-1961.99488759
Nuclear Repulsion	2092.45678085	Eh
Dispersion correction	-0.019023755	Eh

Report data

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