vernolate_CONF186_water

Title:	vernolate_CONF186_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365554
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_CONF186_water
S	-0.907631	-1.301926	-0.155581
O	-0.848994	1.317985	0.043178
N	1.032640	0.283137	0.764773
C	1.769326	-0.931176	1.091641
C	1.686169	1.558056	1.060863
C	2.901087	-1.290439	0.137850
C	2.525773	2.154320	-0.065333
C	-0.206167	0.298288	0.243119
C	2.469478	-1.505014	-1.302667
C	1.770233	2.516147	-1.333952
C	-2.585033	-0.820502	-0.639103
C	-3.518108	-0.568930	0.533312
C	-4.910901	-0.185162	0.056455
H	1.074169	-1.767597	1.168703
H	2.177778	-0.799621	2.096073
H	2.328394	1.386074	1.926129
H	0.931219	2.277328	1.378187
H	3.682202	-0.529059	0.185075
H	3.355112	-2.205363	0.526722
H	2.988297	3.055776	0.345973
H	3.351034	1.483396	-0.310742
H	1.744683	-2.315447	-1.386738
H	2.013945	-0.610079	-1.729770
H	3.326394	-1.762367	-1.926201
H	1.339849	1.640380	-1.821459
H	0.964036	3.223611	-1.137384
H	2.445504	2.981349	-2.053385
H	-2.942293	-1.663598	-1.234534
H	-2.531416	0.038112	-1.308087
H	-3.570504	-1.468526	1.150097
H	-3.114756	0.222396	1.167411
H	-5.347972	-0.966851	-0.567385
H	-5.582445	-0.023109	0.899919
H	-4.891047	0.734291	-0.530822

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	1.810867
S1	C8	1.792121
O2	C8	1.221878
N3	C8	1.344245
N3	C5	1.462938
N3	C4	1.457431
C4	C6	1.523046
C4	H15	1.092256
C4	H14	1.090313
C5	C7	1.526035
C5	H16	1.091199
C5	H17	1.089952
C6	H18	1.091820
C6	H19	1.092907
C6	C9	1.519019
C7	H20	1.093492
C7	H21	1.091522
C7	C10	1.520248
C9	H24	1.090564
C9	H23	1.091254
C9	H22	1.090503
C10	H25	1.090808
C10	H27	1.090866
C10	H26	1.090458
C11	H28	1.092238
C11	C12	1.519366
C11	H29	1.089785
C12	C13	1.521362
C12	H30	1.091990
C12	H31	1.091316
C13	H33	1.090259
C13	H32	1.091442
C13	H34	1.091184

Solvation input


CPCM Dielectric	-0.02018025Eh
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	-921.98246380	Eh
Nuclear Repulsion	992.29953730	Eh
Electronic Energy	-1914.28200110	Eh
One Electron Energy	-3230.80008099	Eh
Two Electron Energy	1316.51807989	Eh
Potential Energy	-1840.74365524	Eh
Kinetic Energy	918.76119144	Eh
Virial Ratio	2.00350610
Dispersion correction	-0.015208957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.68540	-2.52074	1.16466
y	2.71297	-3.52800	-0.81503
z	-3.01657	3.53077	0.51420
μ [Debye]			3.84231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.9824638	Eh
Final Single Point Energy	-921.99767276
CPCM Dielectric	-0.02018025	Eh
Nuclear Repulsion	992.2995373	Eh
Dispersion correction	-0.015208957	Eh

Report data

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