Mecarbam_CONF559_water

Title:	Mecarbam_CONF559_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382292
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_CONF559_water
S	0.026761	1.295112	-0.989510
S	-2.675598	1.586124	1.095457
P	-1.655978	0.457231	-0.085681
O	-2.403166	-0.122950	-1.373347
O	-1.025347	-0.858009	0.568479
O	3.434290	-1.191624	-0.573595
O	0.959316	0.829813	2.566893
O	3.043628	0.992665	-0.853202
N	2.174887	-0.156760	0.940630
C	0.848484	1.940280	0.498289
C	1.347876	0.848724	1.418558
C	-3.417095	0.624104	-2.083961
C	-1.662082	-1.563245	1.657636
C	2.288064	-1.390598	1.721651
C	2.901482	-0.034684	-0.234255
C	-4.793225	0.144184	-1.701140
C	-2.903998	-2.298618	1.219030
C	4.325727	-1.225029	-1.705219
C	5.712827	-0.751196	-1.345467
H	0.139000	2.543276	1.063679
H	1.644658	2.598258	0.158373
H	-3.217555	0.453899	-3.140923
H	-3.307825	1.693716	-1.893783
H	-1.880857	-0.858652	2.461688
H	-0.902160	-2.256517	2.013441
H	1.676500	-1.306634	2.611122
H	3.315569	-1.561264	2.034826
H	1.938393	-2.243914	1.145913
H	-5.533521	0.664146	-2.309824
H	-5.013623	0.351265	-0.654165
H	-4.906083	-0.925211	-1.879392
H	-3.705319	-1.617606	0.930331
H	-3.269682	-2.899130	2.052367
H	-2.698127	-2.971530	0.387006
H	3.903215	-0.652178	-2.530660
H	4.340692	-2.272434	-1.998422
H	6.361061	-0.876591	-2.212970
H	5.733714	0.301493	-1.066338
H	6.133417	-1.337789	-0.528866

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	2.085800
S1	C10	1.817970
S2	P3	1.925905
P3	O4	1.597806
P3	O5	1.598586
O4	C12	1.446068
O5	C13	1.445355
O6	C18	1.440954
O6	C15	1.318160
O7	C11	1.212440
O8	C15	1.207786
N9	C11	1.386853
N9	C15	1.386794
N9	C14	1.464636
C10	H20	1.089329
C10	H21	1.087369
C10	C11	1.512542
C12	C16	1.506854
C12	H23	1.091869
C12	H22	1.089015
C13	C17	1.508477
C13	H25	1.088441
C13	H24	1.091244
C14	H27	1.087645
C14	H26	1.082691
C14	H28	1.087149
C16	H30	1.089777
C16	H29	1.090365
C16	H31	1.090008
C17	H33	1.090316
C17	H34	1.089705
C17	H32	1.090523
C18	C19	1.509300
C18	H36	1.087773
C18	H35	1.089967
C19	H38	1.089267
C19	H39	1.089874
C19	H37	1.090180

Solvation input


CPCM Dielectric	-0.03311084Eh
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	-1961.98554579	Eh
Nuclear Repulsion	2147.18609853	Eh
Electronic Energy	-4109.17164431	Eh
One Electron Energy	-6972.95365891	Eh
Two Electron Energy	2863.78201459	Eh
Potential Energy	-3918.35272250	Eh
Kinetic Energy	1956.36717672	Eh
Virial Ratio	2.00287184
Dispersion correction	-0.020838282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.51934	-0.67190	0.84745
y	-15.08115	12.94181	-2.13934
z	-3.56703	2.28050	-1.28653
μ [Debye]			6.70095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98554579	Eh
Final Single Point Energy	-1962.00638407
CPCM Dielectric	-0.03311084	Eh
Nuclear Repulsion	2147.18609853	Eh
Dispersion correction	-0.020838282	Eh

Report data

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