vernolate_CONF180_water

Title:	vernolate_CONF180_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365555
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
vernolate_CONF180_water
S	-1.045037	-1.095601	-0.975902
O	-0.734993	1.513060	-0.870621
N	1.198840	0.336845	-0.787009
C	1.920442	-0.929583	-0.814993
C	1.998941	1.558815	-0.706926
C	2.475157	-1.397134	0.524437
C	2.310627	2.066099	0.697862
C	-0.139169	0.446141	-0.853121
C	1.427821	-1.603994	1.605549
C	1.110909	2.455789	1.547118
C	-2.749224	-0.484112	-0.869352
C	-3.198941	-0.131309	0.539593
C	-3.230497	-1.319646	1.485196
H	2.743351	-0.816557	-1.523880
H	1.282236	-1.706760	-1.236097
H	1.504356	2.342437	-1.280725
H	2.938566	1.349963	-1.220674
H	2.996207	-2.338614	0.332689
H	3.240538	-0.701007	0.872764
H	2.913119	1.330658	1.234052
H	2.955569	2.939403	0.567144
H	1.895663	-1.930232	2.534978
H	0.878520	-0.686727	1.823283
H	0.699433	-2.362432	1.316931
H	0.511269	3.231681	1.070373
H	0.459667	1.605555	1.754436
H	1.444066	2.845092	2.509997
H	-3.349729	-1.306718	-1.263998
H	-2.869241	0.352554	-1.555736
H	-2.562884	0.656336	0.947418
H	-4.201789	0.297460	0.459379
H	-3.582817	-1.021925	2.473078
H	-3.898990	-2.100251	1.117227
H	-2.240278	-1.760874	1.610494

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	C11	1.813705
S1	C8	1.792384
O2	C8	1.222141
N3	C5	1.462801
N3	C4	1.457852
N3	C8	1.344092
C4	C6	1.523281
C4	H14	1.092005
C4	H15	1.090247
C5	H17	1.091078
C5	H16	1.089919
C5	C7	1.525750
C6	H19	1.091665
C6	C9	1.519377
C6	H18	1.092998
C7	C10	1.520663
C7	H21	1.093479
C7	H20	1.091499
C9	H22	1.090480
C9	H23	1.091109
C9	H24	1.090448
C10	H27	1.090727
C10	H26	1.090869
C10	H25	1.090350
C11	C12	1.520474
C11	H29	1.088824
C11	H28	1.092260
C12	H30	1.091455
C12	H31	1.093609
C12	C13	1.518982
C13	H34	1.091291
C13	H32	1.090265
C13	H33	1.091617

Solvation input


CPCM Dielectric	-0.02016016Eh
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	-921.98167411	Eh
Nuclear Repulsion	1010.89832082	Eh
Electronic Energy	-1932.87999493	Eh
One Electron Energy	-3267.96395307	Eh
Two Electron Energy	1335.08395814	Eh
Potential Energy	-1840.74115669	Eh
Kinetic Energy	918.75948258	Eh
Virial Ratio	2.00350711
Dispersion correction	-0.016191325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.70067	-2.51667	1.18400
y	0.07148	-0.95782	-0.88634
z	12.33050	-12.06693	0.26357
μ [Debye]			3.81854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98167411	Eh
Final Single Point Energy	-921.99786544
CPCM Dielectric	-0.02016016	Eh
Nuclear Repulsion	1010.89832082	Eh
Dispersion correction	-0.016191325	Eh

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