vernolate_CONF219_octanol

Title:	vernolate_CONF219_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365598
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_CONF219_octanol
S	-1.188444	-0.733095	0.021003
O	-0.614578	1.439548	-1.351514
N	1.135862	0.527477	-0.243553
C	1.700195	-0.560093	0.538849
C	2.046534	1.550633	-0.748853
C	2.184828	-1.726861	-0.311926
C	1.979179	2.864589	0.020074
C	-0.151853	0.577626	-0.624468
C	2.788278	-2.829312	0.542664
C	2.311964	2.734295	1.498053
C	-2.783523	-0.288987	-0.728134
C	-3.855447	-1.252130	-0.239158
C	-4.158753	-1.142148	1.247185
H	0.975433	-0.901537	1.282163
H	2.531892	-0.153764	1.116415
H	1.849950	1.727318	-1.807350
H	3.055410	1.139137	-0.688161
H	1.350705	-2.122185	-0.896910
H	2.926397	-1.364599	-1.029526
H	2.681242	3.555552	-0.454330
H	0.988607	3.308759	-0.099189
H	2.056976	-3.236358	1.243693
H	3.146149	-3.654697	-0.073395
H	3.636200	-2.464018	1.125530
H	1.613508	2.075291	2.016612
H	3.319133	2.341003	1.651299
H	2.262405	3.705111	1.993314
H	-2.690308	-0.341920	-1.812483
H	-3.038098	0.735418	-0.455719
H	-4.760779	-1.031657	-0.810179
H	-3.580741	-2.278954	-0.494849
H	-4.433157	-0.120856	1.518066
H	-4.991268	-1.790955	1.521391
H	-3.306829	-1.428947	1.865455

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	1.817337
S1	C8	1.791408
O2	C8	1.218860
N3	C8	1.343808
N3	C4	1.453765
N3	C5	1.459966
C4	C6	1.523166
C4	H15	1.091057
C4	H14	1.092877
C5	H17	1.091258
C5	C7	1.523898
C5	H16	1.090999
C6	C9	1.519827
C6	H19	1.093667
C6	H18	1.092817
C7	C10	1.520574
C7	H20	1.093335
C7	H21	1.092128
C9	H24	1.091854
C9	H22	1.091756
C9	H23	1.090349
C10	H25	1.091343
C10	H26	1.092040
C10	H27	1.090974
C11	H29	1.090149
C11	H28	1.089635
C11	C12	1.521763
C12	C13	1.520956
C12	H31	1.093256
C12	H30	1.092840
C13	H34	1.091002
C13	H33	1.090514
C13	H32	1.091655

Solvation input


CPCM Dielectric	-0.01648944Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-921.99314917	Eh
Nuclear Repulsion	971.49017094	Eh
Electronic Energy	-1893.48332011	Eh
One Electron Energy	-3188.88833768	Eh
Two Electron Energy	1295.40501756	Eh
Potential Energy	-1840.74480357	Eh
Kinetic Energy	918.75165439	Eh
Virial Ratio	2.00352815
Dispersion correction	-0.013331652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.43620	-4.56256	0.87364
y	-2.47591	1.74599	-0.72992
z	6.58979	-5.95394	0.63585
μ [Debye]			3.31442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99314917	Eh
Final Single Point Energy	-922.00648083
CPCM Dielectric	-0.01648944	Eh
Nuclear Repulsion	971.49017094	Eh
Dispersion correction	-0.013331652	Eh

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