Mecarbam_CONF291_water

Title:	Mecarbam_CONF291_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382306
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_CONF291_water
S	-1.088184	-0.363528	-1.873927
S	-0.834583	-0.780756	1.492799
P	-1.961157	-0.245939	0.021221
O	-2.565687	1.230367	0.068422
O	-3.311525	-1.079348	-0.199132
O	4.377090	0.378787	0.401598
O	0.323268	1.901787	-0.715626
O	3.311931	-0.734762	-1.212807
N	2.305923	1.020677	-0.111521
C	0.671096	-0.332035	-1.444861
C	1.076333	0.955218	-0.753552
C	-2.632658	2.010169	1.280779
C	-3.290408	-2.515750	-0.316512
C	2.554135	2.158656	0.778098
C	3.341464	0.134994	-0.373884
C	-3.769486	1.578363	2.171475
C	-4.712353	-3.011701	-0.294278
C	5.548195	-0.445519	0.232870
C	6.577861	0.021269	1.228021
H	1.187679	-0.432153	-2.400073
H	0.910563	-1.207513	-0.846450
H	-2.766400	3.036023	0.942264
H	-1.677356	1.951558	1.804881
H	-2.716525	-2.939891	0.510196
H	-2.794413	-2.791543	-1.249617
H	3.260615	2.858968	0.336178
H	2.934757	1.813575	1.734891
H	1.622685	2.680136	0.959498
H	-3.629053	0.564179	2.546205
H	-4.727232	1.631348	1.654286
H	-3.817174	2.245197	3.032963
H	-5.204604	-2.773568	0.648543
H	-4.711394	-4.095647	-0.406329
H	-5.298109	-2.592046	-1.112045
H	5.916467	-0.346202	-0.789240
H	5.282760	-1.489644	0.404565
H	6.863275	1.059494	1.058860
H	6.225174	-0.083567	2.253988
H	7.472280	-0.591382	1.119505

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	2.089855
S1	C10	1.811120
S2	P3	1.928922
P3	O4	1.595984
P3	O5	1.602067
O4	C12	1.443047
O5	C13	1.441345
O6	C15	1.316559
O6	C18	1.442025
O7	C11	1.210181
O8	C15	1.208776
N9	C11	1.388661
N9	C15	1.387665
N9	C14	1.465615
C10	H20	1.090556
C10	H21	1.087153
C10	C11	1.516293
C12	H22	1.088511
C12	H23	1.091201
C12	C16	1.507373
C13	C17	1.506117
C13	H25	1.092134
C13	H24	1.092100
C14	H27	1.086005
C14	H28	1.082796
C14	H26	1.088505
C16	H30	1.089757
C16	H29	1.090281
C16	H31	1.090460
C17	H32	1.089922
C17	H34	1.089937
C17	H33	1.089723
C18	C19	1.506130
C18	H35	1.090961
C18	H36	1.090932
C19	H37	1.089949
C19	H38	1.089948
C19	H39	1.089542

Solvation input


CPCM Dielectric	-0.03356885Eh
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	-1961.98728539	Eh
Nuclear Repulsion	2082.39009607	Eh
Electronic Energy	-4044.37738146	Eh
One Electron Energy	-6843.82958729	Eh
Two Electron Energy	2799.45220583	Eh
Potential Energy	-3918.34322987	Eh
Kinetic Energy	1956.35594448	Eh
Virial Ratio	2.00287848
Dispersion correction	-0.018201964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.21931	-3.64576	1.57355
y	-1.24983	0.97134	-0.27849
z	11.26438	-10.39090	0.87348
μ [Debye]			4.62899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98728539	Eh
Final Single Point Energy	-1962.00548736
CPCM Dielectric	-0.03356885	Eh
Nuclear Repulsion	2082.39009607	Eh
Dispersion correction	-0.018201964	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License