Mecarbam_CONF948_water

Title:	Mecarbam_CONF948_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382250
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_CONF948_water
S	-0.127881	0.587934	0.936119
S	-2.564669	-1.235539	2.091681
P	-2.051789	-0.137090	0.597181
O	-2.977542	1.118678	0.241804
O	-2.057060	-0.790001	-0.863120
O	3.991634	-0.157547	-0.550263
O	0.169715	0.687930	-2.714644
O	2.615473	1.289494	0.451280
N	2.024936	0.238599	-1.513748
C	0.141966	1.610534	-0.552868
C	0.776399	0.825539	-1.673333
C	-3.644660	1.901083	1.253037
C	-1.907048	-2.208478	-1.078333
C	2.492087	-0.673900	-2.560576
C	2.865908	0.519106	-0.445889
C	-2.709429	2.774037	2.053156
C	-0.487738	-2.689936	-0.908701
C	4.976644	-0.002746	0.490264
C	4.656505	-0.842597	1.702863
H	0.736844	2.467850	-0.249876
H	-0.807842	1.991550	-0.921520
H	-4.210149	1.233042	1.905147
H	-4.356759	2.508400	0.697612
H	-2.249480	-2.367769	-2.099180
H	-2.583064	-2.745185	-0.410757
H	1.675993	-0.888976	-3.238182
H	2.824800	-1.611884	-2.126792
H	3.303834	-0.230965	-3.134055
H	-2.093674	3.402184	1.409183
H	-2.055823	2.194901	2.704215
H	-3.307864	3.429915	2.686168
H	0.195437	-2.185567	-1.590759
H	-0.455579	-3.755168	-1.139063
H	-0.127025	-2.562740	0.111813
H	5.087072	1.051447	0.745080
H	5.903814	-0.333649	0.027217
H	5.472729	-0.747536	2.419172
H	3.741110	-0.524558	2.199925
H	4.564927	-1.896799	1.441841

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	1.826365
S1	P3	2.083737
S2	P3	1.924361
P3	O5	1.599625
P3	O4	1.600083
O4	C12	1.442150
O5	C13	1.442532
O6	C15	1.317578
O6	C18	1.441147
O7	C11	1.212984
O8	C15	1.208771
N9	C15	1.387891
N9	C11	1.388816
N9	C14	1.465173
C10	C11	1.508033
C10	H20	1.086589
C10	H21	1.087756
C12	H23	1.088309
C12	C16	1.508939
C12	H22	1.091469
C13	C17	1.508316
C13	H24	1.088468
C13	H25	1.091196
C14	H28	1.088119
C14	H27	1.085671
C14	H26	1.082320
C16	H29	1.090149
C16	H30	1.089255
C16	H31	1.090415
C17	H33	1.090330
C17	H34	1.089836
C17	H32	1.089183
C18	H35	1.090160
C18	H36	1.087912
C18	C19	1.509382
C19	H37	1.090118
C19	H38	1.089113
C19	H39	1.089890

Solvation input


CPCM Dielectric	-0.03498802Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1961.98607860	Eh
Nuclear Repulsion	2145.20430389	Eh
Electronic Energy	-4107.19038249	Eh
One Electron Energy	-6968.67176590	Eh
Two Electron Energy	2861.48138341	Eh
Potential Energy	-3918.34440911	Eh
Kinetic Energy	1956.35833051	Eh
Virial Ratio	2.00287664
Dispersion correction	-0.021017075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.30939	-10.18289	2.12650
y	-2.69550	2.74273	0.04723
z	-0.42904	-0.08290	-0.51194
μ [Debye]			5.56086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.9860786	Eh
Final Single Point Energy	-1962.00709567
CPCM Dielectric	-0.03498802	Eh
Nuclear Repulsion	2145.20430389	Eh
Dispersion correction	-0.021017075	Eh

Report data

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