Mecarbam_CONF833_water

Title:	Mecarbam_CONF833_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382269
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_CONF833_water
S	0.150982	-1.452719	0.717589
S	-2.755257	0.018275	1.766900
P	-1.654761	-0.506254	0.273539
O	-1.171332	0.670240	-0.697080
O	-2.270551	-1.557550	-0.761528
O	3.667611	0.535068	-1.011331
O	0.575774	2.041743	1.841606
O	3.127174	-0.824862	0.674017
N	2.025990	1.172464	0.350070
C	0.775720	-0.297444	1.975052
C	1.133047	1.056901	1.405899
C	-1.894447	1.916466	-0.823710
C	-3.187103	-2.602780	-0.363623
C	2.025547	2.422638	-0.413063
C	2.958943	0.193044	0.045392
C	-3.184750	1.761119	-1.588324
C	-4.488583	-2.438881	-1.103908
C	4.696894	-0.375461	-1.444234
C	5.391221	0.249107	-2.625401
H	1.617715	-0.786625	2.457925
H	0.005143	-0.141346	2.728800
H	-1.205467	2.577262	-1.346968
H	-2.071470	2.331206	0.169941
H	-3.349696	-2.572708	0.715372
H	-2.705568	-3.550236	-0.604868
H	2.916532	3.013740	-0.210243
H	1.158577	3.010207	-0.137421
H	1.963738	2.214178	-1.477069
H	-3.905726	1.141402	-1.054342
H	-3.017890	1.332732	-2.576320
H	-3.634426	2.745511	-1.721918
H	-4.977517	-1.498690	-0.845745
H	-5.160503	-3.252631	-0.830423
H	-4.345019	-2.473663	-2.183978
H	4.242224	-1.329313	-1.715874
H	5.397647	-0.547644	-0.626075
H	5.869854	1.191513	-2.360347
H	6.166735	-0.431695	-2.975088
H	4.704555	0.423860	-3.453487

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	1.818288
S1	P3	2.086548
S2	P3	1.927783
P3	O5	1.598682
P3	O4	1.599982
O4	C12	1.446378
O5	C13	1.445995
O6	C18	1.440795
O6	C15	1.317518
O7	C11	1.212562
O8	C15	1.208141
N9	C11	1.387616
N9	C14	1.464687
N9	C15	1.386540
C10	H20	1.086931
C10	C11	1.511909
C10	H21	1.089170
C12	H23	1.091187
C12	H22	1.088643
C12	C16	1.507862
C13	H25	1.089839
C13	H24	1.091591
C13	C17	1.506232
C14	H26	1.088298
C14	H28	1.085995
C14	H27	1.082983
C16	H29	1.090409
C16	H30	1.089722
C16	H31	1.090451
C17	H34	1.090125
C17	H32	1.090717
C17	H33	1.090165
C18	H36	1.090911
C18	C19	1.505766
C18	H35	1.091030
C19	H39	1.089851
C19	H38	1.089584
C19	H37	1.089712

Solvation input


CPCM Dielectric	-0.03359657Eh
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	-1961.98629811	Eh
Nuclear Repulsion	2131.33970823	Eh
Electronic Energy	-4093.32600634	Eh
One Electron Energy	-6941.20547115	Eh
Two Electron Energy	2847.87946481	Eh
Potential Energy	-3918.33734058	Eh
Kinetic Energy	1956.35104247	Eh
Virial Ratio	2.00288049
Dispersion correction	-0.020123901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93733	0.09684	1.03417
y	3.99084	-4.05647	-0.06563
z	-18.13050	15.80801	-2.32249
μ [Debye]			6.46426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98629811	Eh
Final Single Point Energy	-1962.00642201
CPCM Dielectric	-0.03359657	Eh
Nuclear Repulsion	2131.33970823	Eh
Dispersion correction	-0.020123901	Eh

Report data

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