esprocarb_CONF11_water

Title:	esprocarb_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367992
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_CONF11_water
S	-0.484606	1.943315	0.065878
O	0.418740	0.164400	1.780668
N	1.797262	0.577992	0.022311
C	2.732385	-0.489215	0.413640
C	2.570819	-1.724942	-0.494726
C	4.161980	0.032878	0.464515
C	3.375781	-2.899718	0.054616
C	1.109541	-2.132888	-0.658831
C	2.034886	1.261920	-1.244100
C	0.672577	0.745011	0.736113
C	2.607666	2.661918	-1.099851
C	-1.983441	1.527083	1.011794
C	-2.720545	0.358125	0.430665
C	-2.546493	-0.932061	0.926733
C	-3.592549	0.551580	-0.639595
C	-3.222309	-2.004081	0.358306
C	-4.270929	-0.517337	-1.205686
C	-4.084526	-1.801615	-0.710046
H	2.456500	-0.786677	1.424859
H	2.970565	-1.481317	-1.485977
H	4.233203	0.920055	1.093409
H	4.821368	-0.718675	0.896138
H	4.552807	0.280023	-0.524044
H	3.054943	-3.155112	1.067524
H	3.231758	-3.783975	-0.567580
H	4.446514	-2.699825	0.084364
H	0.505960	-1.357648	-1.133043
H	1.036085	-3.022156	-1.286662
H	0.651324	-2.374572	0.302857
H	2.723096	0.649965	-1.825170
H	1.112016	1.287814	-1.826803
H	1.948548	3.321092	-0.534901
H	3.576651	2.647817	-0.601947
H	2.745696	3.101984	-2.087775
H	-2.589528	2.432197	0.954668
H	-1.718547	1.378381	2.056900
H	-1.888070	-1.104464	1.767079
H	-3.745319	1.550990	-1.030066
H	-3.076451	-2.999939	0.756388
H	-4.949756	-0.347272	-2.031255
H	-4.613421	-2.637392	-1.149236

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	1.795611
S1	C12	1.820580
O2	C10	1.221735
N3	C9	1.458773
N3	C4	1.471912
N3	C10	1.342507
C4	C6	1.522797
C4	H19	1.089569
C4	C5	1.542159
C5	C8	1.526003
C5	H20	1.096234
C5	C7	1.526381
C6	H23	1.091364
C6	H22	1.089001
C6	H21	1.089800
C7	H25	1.090771
C7	H26	1.089638
C7	H24	1.092770
C8	H29	1.092345
C8	H27	1.090956
C8	H28	1.091039
C9	C11	1.519500
C9	H30	1.088928
C9	H31	1.091743
C11	H33	1.089513
C11	H32	1.090007
C11	H34	1.090277
C12	H36	1.088360
C12	H35	1.090796
C12	C13	1.499165
C13	C15	1.394013
C13	C14	1.393182
C14	H37	1.081400
C14	C16	1.388907
C15	H38	1.083802
C15	C17	1.386810
C16	H39	1.082348
C16	C18	1.387727
C17	H40	1.082263
C17	C18	1.389163
C18	H41	1.082193

Solvation input


CPCM Dielectric	-0.02405915Eh
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	-1113.72693457	Eh
Nuclear Repulsion	1517.79045066	Eh
Electronic Energy	-2631.51738523	Eh
One Electron Energy	-4536.31852936	Eh
Two Electron Energy	1904.80114413	Eh
Potential Energy	-2223.37919294	Eh
Kinetic Energy	1109.65225837	Eh
Virial Ratio	2.00367203
Dispersion correction	-0.020788938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.17972	-19.33930	0.84043
y	-8.36993	8.47168	0.10175
z	-5.73462	4.30953	-1.42509
μ [Debye]			4.21322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72693457	Eh
Final Single Point Energy	-1113.74772351
CPCM Dielectric	-0.02405915	Eh
Nuclear Repulsion	1517.79045066	Eh
Dispersion correction	-0.020788938	Eh

Report data

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