Mecarbam_CONF591_water

Title:	Mecarbam_CONF591_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382286
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_CONF591_water
S	0.257760	-1.253244	0.742473
S	-2.688741	0.071784	1.863585
P	-1.620865	-0.433343	0.341561
O	-1.249092	0.735995	-0.682749
O	-2.223652	-1.538459	-0.642423
O	3.608710	0.708038	-1.200125
O	0.512017	2.293968	1.617520
O	3.233111	-0.504568	0.640140
N	2.032638	1.412616	0.202076
C	0.862904	-0.009926	1.925433
C	1.138348	1.319062	1.258982
C	-2.066373	1.917695	-0.840766
C	-2.957860	-2.692271	-0.178167
C	1.965492	2.598809	-0.655054
C	2.984540	0.439996	-0.070649
C	-3.367144	1.627399	-1.545947
C	-4.137011	-2.910877	-1.089263
C	4.672996	-0.168917	-1.618600
C	4.154913	-1.411100	-2.301258
H	1.737141	-0.436093	2.409155
H	0.103018	0.155865	2.687576
H	-1.447843	2.598881	-1.422034
H	-2.239716	2.369012	0.137198
H	-3.288425	-2.536023	0.850532
H	-2.278930	-3.545550	-0.191167
H	1.206454	3.270534	-0.275042
H	1.698018	2.321539	-1.671881
H	2.913241	3.131441	-0.660459
H	-3.203168	1.153174	-2.512951
H	-3.890331	2.568119	-1.718976
H	-4.022311	0.991526	-0.949972
H	-4.676586	-3.801024	-0.766060
H	-3.825169	-3.066390	-2.121853
H	-4.826751	-2.067595	-1.054367
H	5.311298	-0.410571	-0.768350
H	5.254671	0.435283	-2.311724
H	3.528784	-1.162035	-3.157785
H	5.004827	-1.986707	-2.668635
H	3.587370	-2.051660	-1.627941

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	1.819734
S1	P3	2.088588
S2	P3	1.926673
P3	O5	1.597767
P3	O4	1.598367
O4	C12	1.445452
O5	C13	1.444257
O6	C15	1.318010
O6	C18	1.441137
O7	C11	1.212964
O8	C15	1.207978
N9	C15	1.387979
N9	C11	1.387644
N9	C14	1.465003
C10	H20	1.086230
C10	C11	1.512030
C10	H21	1.088933
C12	H23	1.090939
C12	H22	1.088332
C12	C16	1.507832
C13	H25	1.090504
C13	H24	1.091746
C13	C17	1.506082
C14	H26	1.082480
C14	H28	1.087177
C14	H27	1.087363
C16	H31	1.090305
C16	H29	1.089438
C16	H30	1.090237
C17	H33	1.089804
C17	H34	1.089992
C17	H32	1.089937
C18	H36	1.088037
C18	H35	1.090299
C18	C19	1.509122
C19	H38	1.090249
C19	H37	1.089821
C19	H39	1.088934

Solvation input


CPCM Dielectric	-0.03267379Eh
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	-1961.98605230	Eh
Nuclear Repulsion	2142.22788374	Eh
Electronic Energy	-4104.21393604	Eh
One Electron Energy	-6963.08574990	Eh
Two Electron Energy	2858.87181386	Eh
Potential Energy	-3918.34288141	Eh
Kinetic Energy	1956.35682911	Eh
Virial Ratio	2.00287740
Dispersion correction	-0.020271551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.45591	2.47797	1.02206
y	-1.59730	1.28729	-0.31002
z	-17.80063	15.44561	-2.35501
μ [Debye]			6.57280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.9860523	Eh
Final Single Point Energy	-1962.00632385
CPCM Dielectric	-0.03267379	Eh
Nuclear Repulsion	2142.22788374	Eh
Dispersion correction	-0.020271551	Eh

Report data

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