Mecarbam_CONF511_water

Title:	Mecarbam_CONF511_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382294
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_CONF511_water
S	0.328234	-1.310717	0.604918
S	-2.631562	-0.126560	1.812445
P	-1.553296	-0.471786	0.254283
O	-1.189639	0.792071	-0.653625
O	-2.129969	-1.500519	-0.825260
O	3.555024	0.793686	-1.186816
O	0.579801	2.147568	1.875958
O	3.287318	-0.506303	0.612706
N	2.030834	1.397484	0.317867
C	0.898310	-0.183522	1.914374
C	1.174388	1.208500	1.392846
C	-2.024979	1.970771	-0.712595
C	-2.735933	-2.748836	-0.413986
C	1.922723	2.642827	-0.445055
C	2.987697	0.462099	-0.044635
C	-3.290599	1.735104	-1.497899
C	-4.238610	-2.654316	-0.457767
C	4.603216	-0.055179	-1.693965
C	4.056170	-1.269832	-2.403558
H	1.768399	-0.644862	2.372452
H	0.124229	-0.103189	2.676190
H	-1.400209	2.723494	-1.190259
H	-2.243922	2.308906	0.301586
H	-2.392147	-3.030740	0.583558
H	-2.365312	-3.497697	-1.112415
H	1.681995	2.434471	-1.484406
H	2.845019	3.216731	-0.393606
H	1.127853	3.248246	-0.029156
H	-3.077058	1.378323	-2.505200
H	-3.833498	2.676826	-1.584177
H	-3.950433	1.019950	-1.005448
H	-4.592728	-2.380033	-1.450604
H	-4.614828	-1.929077	0.262295
H	-4.663116	-3.627153	-0.209150
H	5.283623	-0.329039	-0.887339
H	5.147792	0.582390	-2.386770
H	4.889025	-1.829772	-2.829690
H	3.517872	-1.937603	-1.732138
H	3.392952	-0.987015	-3.220782

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	1.819404
S1	P3	2.089714
S2	P3	1.926060
P3	O5	1.598830
P3	O4	1.598086
O4	C12	1.445892
O5	C13	1.447285
O6	C15	1.317720
O6	C18	1.440999
O7	C11	1.211932
O8	C15	1.208169
N9	C15	1.386340
N9	C11	1.387370
N9	C14	1.464451
C10	H20	1.086151
C10	C11	1.511931
C10	H21	1.089045
C12	H23	1.091254
C12	H22	1.088619
C12	C16	1.507990
C13	H24	1.092132
C13	H25	1.089016
C13	C17	1.506283
C14	H27	1.087494
C14	H26	1.087020
C14	H28	1.082277
C16	H31	1.090566
C16	H29	1.089747
C16	H30	1.090424
C17	H32	1.089200
C17	H33	1.089037
C17	H34	1.090150
C18	H35	1.090229
C18	C19	1.509359
C18	H36	1.087675
C19	H37	1.090307
C19	H39	1.089816
C19	H38	1.089260

Solvation input


CPCM Dielectric	-0.03258199Eh
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	-1961.98535007	Eh
Nuclear Repulsion	2154.36971842	Eh
Electronic Energy	-4116.35506848	Eh
One Electron Energy	-6987.27318208	Eh
Two Electron Energy	2870.91811360	Eh
Potential Energy	-3918.35373787	Eh
Kinetic Energy	1956.36838780	Eh
Virial Ratio	2.00287112
Dispersion correction	-0.020730079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.11015	3.04066	0.93051
y	-0.11765	-0.05328	-0.17092
z	-16.15785	13.75659	-2.40126
μ [Debye]			6.56016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98535007	Eh
Final Single Point Energy	-1962.00608015
CPCM Dielectric	-0.03258199	Eh
Nuclear Repulsion	2154.36971842	Eh
Dispersion correction	-0.020730079	Eh

Report data

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