esprocarb_CONF17_water

Title:	esprocarb_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367978
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_CONF17_water
S	-0.496380	1.661163	-0.019010
O	0.493558	-0.099419	1.678687
N	1.894208	0.517268	-0.002469
C	2.932461	-0.442359	0.407398
C	2.985916	-1.648041	-0.548745
C	4.277731	0.254780	0.565634
C	3.931529	-2.717247	-0.007932
C	1.606101	-2.252331	-0.786486
C	2.115872	1.282792	-1.224771
C	0.732625	0.547680	0.669625
C	2.540398	2.724442	-0.995818
C	-1.928872	1.328804	1.051269
C	-2.885224	0.338808	0.457618
C	-2.635413	-1.031523	0.513800
C	-4.045925	0.782943	-0.169207
C	-3.529862	-1.934398	-0.041269
C	-4.942503	-0.119890	-0.726111
C	-4.686421	-1.481981	-0.664645
H	2.638581	-0.815342	1.388312
H	3.382294	-1.310003	-1.513309
H	4.191212	1.129205	1.209862
H	4.996614	-0.415883	1.033322
H	4.699788	0.570967	-0.389693
H	3.615003	-3.056933	0.981218
H	3.938617	-3.586631	-0.666682
H	4.960629	-2.368359	0.072315
H	0.916198	-1.550930	-1.257864
H	1.682919	-3.117102	-1.447267
H	1.153900	-2.593481	0.147232
H	2.885464	0.768213	-1.797994
H	1.222027	1.243507	-1.851124
H	2.655336	3.225375	-1.957170
H	1.805020	3.282868	-0.417680
H	3.494434	2.781639	-0.473625
H	-2.413116	2.296036	1.183877
H	-1.561897	1.012919	2.026318
H	-1.740127	-1.398119	0.999330
H	-4.253175	1.845390	-0.218636
H	-3.324614	-2.995537	0.015085
H	-5.841483	0.243230	-1.207099
H	-5.384111	-2.187784	-1.096037

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	1.795694
S1	C12	1.818789
O2	C10	1.222332
N3	C9	1.459172
N3	C4	1.472020
N3	C10	1.342353
C4	C6	1.523415
C4	H19	1.089805
C4	C5	1.539719
C5	C8	1.524984
C5	H20	1.096252
C5	C7	1.526389
C6	H21	1.089557
C6	H23	1.091218
C6	H22	1.088721
C7	H26	1.089591
C7	H25	1.090793
C7	H24	1.092700
C8	H28	1.091037
C8	H27	1.090929
C8	H29	1.092107
C9	C11	1.520196
C9	H30	1.088875
C9	H31	1.092163
C11	H34	1.089101
C11	H32	1.090111
C11	H33	1.089433
C12	C13	1.499041
C12	H36	1.088657
C12	H35	1.089777
C13	C15	1.391902
C13	C14	1.394048
C14	H37	1.082437
C14	C16	1.386840
C15	H38	1.083600
C15	C17	1.388921
C16	H39	1.082275
C16	C18	1.389571
C17	H40	1.082299
C17	C18	1.387317
C18	H41	1.082141

Solvation input


CPCM Dielectric	-0.02386471Eh
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	-1113.72718478	Eh
Nuclear Repulsion	1495.35716026	Eh
Electronic Energy	-2609.08434504	Eh
One Electron Energy	-4491.27762957	Eh
Two Electron Energy	1882.19328453	Eh
Potential Energy	-2223.38440006	Eh
Kinetic Energy	1109.65721527	Eh
Virial Ratio	2.00366777
Dispersion correction	-0.019903168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.28469	-21.33634	0.94836
y	-6.56220	6.92988	0.36768
z	-5.12561	3.85628	-1.26933
μ [Debye]			4.13444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72718478	Eh
Final Single Point Energy	-1113.74708795
CPCM Dielectric	-0.02386471	Eh
Nuclear Repulsion	1495.35716026	Eh
Dispersion correction	-0.019903168	Eh

Report data

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