vernolate_CONF30_water

Title:	vernolate_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365539
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_CONF30_water
S	-0.926596	-1.390396	0.181236
O	-0.591139	0.643717	-1.462851
N	1.141999	0.268968	-0.054422
C	1.784005	-0.475896	1.020654
C	1.897276	1.407466	-0.573157
C	2.872726	-1.433458	0.554333
C	1.793326	2.658105	0.291442
C	-0.076689	0.007452	-0.554445
C	2.384900	-2.568565	-0.330230
C	0.392821	3.237297	0.408761
C	-2.565488	-1.280529	-0.591018
C	-3.598516	-0.543576	0.247737
C	-3.309166	0.929315	0.475558
H	1.034375	-1.011598	1.603248
H	2.218716	0.252137	1.708695
H	1.570520	1.620816	-1.588742
H	2.943406	1.104981	-0.644410
H	3.658174	-0.872898	0.040931
H	3.338389	-1.842779	1.454086
H	2.192927	2.453046	1.287924
H	2.461058	3.402353	-0.149158
H	3.214712	-3.217485	-0.612513
H	1.644111	-3.183874	0.181287
H	1.931235	-2.204114	-1.252597
H	-0.023908	3.483557	-0.568409
H	-0.296302	2.550881	0.902174
H	0.407419	4.153994	0.999415
H	-2.872729	-2.317305	-0.734263
H	-2.456268	-0.841611	-1.581637
H	-4.558213	-0.649636	-0.265855
H	-3.711341	-1.051434	1.208089
H	-2.377180	1.079447	1.022382
H	-3.239038	1.476322	-0.464743
H	-4.104946	1.387373	1.063338

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	C8	1.793752
S1	C11	1.815052
O2	C8	1.222577
N3	C5	1.461406
N3	C4	1.456977
N3	C8	1.342987
C4	H14	1.090109
C4	H15	1.091973
C4	C6	1.523054
C5	H17	1.091312
C5	H16	1.087980
C5	C7	1.523954
C6	H19	1.092676
C6	C9	1.519504
C6	H18	1.093041
C7	H21	1.092657
C7	H20	1.093026
C7	C10	1.520079
C9	H23	1.090423
C9	H22	1.090582
C9	H24	1.090595
C10	H26	1.090648
C10	H25	1.090490
C10	H27	1.090605
C11	H29	1.088992
C11	H28	1.090789
C11	C12	1.521104
C12	H30	1.093638
C12	H31	1.092211
C12	C13	1.518234
C13	H33	1.090092
C13	H32	1.090942
C13	H34	1.090215

Solvation input


CPCM Dielectric	-0.02042366Eh
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	-921.98261420	Eh
Nuclear Repulsion	1003.19451132	Eh
Electronic Energy	-1925.17712552	Eh
One Electron Energy	-3252.64591465	Eh
Two Electron Energy	1327.46878913	Eh
Potential Energy	-1840.74319441	Eh
Kinetic Energy	918.76058021	Eh
Virial Ratio	2.00350694
Dispersion correction	-0.015519014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.93658	-1.93178	1.00480
y	5.60398	-5.88102	-0.27704
z	3.67966	-2.56192	1.11774
μ [Debye]			3.88466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.9826142	Eh
Final Single Point Energy	-921.99813322
CPCM Dielectric	-0.02042366	Eh
Nuclear Repulsion	1003.19451132	Eh
Dispersion correction	-0.015519014	Eh

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