esprocarb_CONF71_water

Title:	esprocarb_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367943
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF71_water
S	-0.494367	2.202577	-0.254358
O	0.414608	0.167031	-1.638885
N	1.597736	0.613580	0.240194
C	2.581308	-0.455879	-0.012878
C	1.961939	-1.867592	-0.004353
C	3.438495	-0.173681	-1.242321
C	3.064111	-2.911012	0.162473
C	0.922507	-2.036048	1.099661
C	1.802337	1.405152	1.446660
C	0.607097	0.829152	-0.631242
C	2.831627	2.506124	1.266718
C	-1.981065	1.616456	-1.125672
C	-2.542723	0.369657	-0.508030
C	-3.019335	0.385280	0.802392
C	-2.577677	-0.825731	-1.219377
C	-3.511200	-0.769262	1.390009
C	-3.068737	-1.985533	-0.631316
C	-3.532000	-1.962317	0.675747
H	3.245295	-0.407240	0.853995
H	1.476539	-2.049179	-0.966481
H	2.901602	-0.335528	-2.175462
H	3.802864	0.853942	-1.231183
H	4.313013	-0.822965	-1.249084
H	3.797178	-2.878647	-0.643929
H	3.598937	-2.771734	1.105366
H	2.639913	-3.916059	0.169940
H	1.345543	-1.810347	2.082025
H	0.045246	-1.402021	0.960108
H	0.567191	-3.067526	1.127603
H	0.851888	1.821240	1.778066
H	2.116790	0.722634	2.236865
H	3.809447	2.099877	1.004949
H	2.533408	3.205027	0.484158
H	2.943169	3.067121	2.194704
H	-1.767065	1.488042	-2.185116
H	-2.679339	2.450660	-1.035024
H	-2.998291	1.308171	1.370320
H	-2.218823	-0.853438	-2.240718
H	-3.877618	-0.739593	2.408098
H	-3.083402	-2.908496	-1.196808
H	-3.909201	-2.865846	1.136881

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	1.800433
S1	C12	1.820164
O2	C10	1.220983
N3	C9	1.457398
N3	C4	1.474857
N3	C10	1.336876
C4	C5	1.541630
C4	H19	1.093029
C4	C6	1.525102
C5	C8	1.525662
C5	C7	1.526872
C5	H20	1.092830
C6	H21	1.088669
C6	H22	1.090366
C6	H23	1.089219
C7	H26	1.090926
C7	H25	1.092925
C7	H24	1.090284
C8	H27	1.093133
C8	H28	1.091353
C8	H29	1.091319
C9	C11	1.517879
C9	H31	1.090475
C9	H30	1.089180
C11	H32	1.090730
C11	H34	1.090100
C11	H33	1.090780
C12	C13	1.500483
C12	H35	1.088443
C12	H36	1.091650
C13	C14	1.394492
C13	C15	1.391470
C14	H37	1.083842
C14	C16	1.385710
C15	C17	1.389999
C15	H38	1.082904
C16	H39	1.082427
C16	C18	1.390677
C17	C18	1.386927
C17	H40	1.082523
C18	H41	1.082261

Solvation input


CPCM Dielectric	-0.02523972Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1113.72408064	Eh
Nuclear Repulsion	1543.04862892	Eh
Electronic Energy	-2656.77270956	Eh
One Electron Energy	-4587.12736921	Eh
Two Electron Energy	1930.35465965	Eh
Potential Energy	-2223.37768778	Eh
Kinetic Energy	1109.65360714	Eh
Virial Ratio	2.00366824
Dispersion correction	-0.021948697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.56845	-17.83718	0.73127
y	-9.37890	9.52872	0.14982
z	6.19960	-4.70562	1.49398
μ [Debye]			4.24501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72408064	Eh
Final Single Point Energy	-1113.74602934
CPCM Dielectric	-0.02523972	Eh
Nuclear Repulsion	1543.04862892	Eh
Dispersion correction	-0.021948697	Eh

Report data

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