vernolate_CONF186_octanol

Title:	vernolate_CONF186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365607
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_octanol
S	-0.909916	-1.301667	-0.150413
O	-0.850057	1.317903	0.051728
N	1.046547	0.285268	0.736595
C	1.772889	-0.927797	1.084211
C	1.685739	1.560924	1.053630
C	2.906035	-1.305440	0.137415
C	2.526461	2.174694	-0.063192
C	-0.205451	0.302056	0.240325
C	2.475867	-1.539534	-1.300751
C	1.770596	2.539069	-1.331097
C	-2.585451	-0.813182	-0.635304
C	-3.525550	-0.576023	0.534971
C	-4.917212	-0.186716	0.057456
H	1.073095	-1.759957	1.168771
H	2.180134	-0.786758	2.088379
H	2.325618	1.386904	1.920327
H	0.921775	2.270674	1.371058
H	3.688504	-0.544277	0.173959
H	3.358646	-2.216170	0.538695
H	2.981207	3.077403	0.355120
H	3.357829	1.511434	-0.311340
H	1.748626	-2.348774	-1.375525
H	2.025448	-0.649366	-1.742700
H	3.333284	-1.809834	-1.918427
H	1.345802	1.663620	-1.823840
H	0.959088	3.239759	-1.132186
H	2.444025	3.012486	-2.047178
H	-2.939838	-1.647297	-1.244627
H	-2.525192	0.055830	-1.290534
H	-3.581774	-1.482850	1.141499
H	-3.124909	0.208539	1.179322
H	-5.356200	-0.963389	-0.571807
H	-5.590033	-0.028670	0.901162
H	-4.895571	0.737020	-0.523379

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	1.811396
S1	C8	1.794680
O2	C8	1.217798
N3	C8	1.346872
N3	C5	1.461635
N3	C4	1.456000
C4	C6	1.524158
C4	H15	1.092746
C4	H14	1.090574
C5	C7	1.526702
C5	H16	1.091280
C5	H17	1.090021
C6	H18	1.092228
C6	H19	1.093303
C6	C9	1.519265
C7	H20	1.093921
C7	H21	1.092092
C7	C10	1.520422
C9	H24	1.090756
C9	H23	1.091144
C9	H22	1.090569
C10	H25	1.090714
C10	H27	1.091056
C10	H26	1.090448
C11	H28	1.092068
C11	C12	1.519728
C11	H29	1.090018
C12	C13	1.521941
C12	H30	1.092416
C12	H31	1.091439
C13	H33	1.090645
C13	H32	1.091743
C13	H34	1.091387

Solvation input


CPCM Dielectric	-0.01556153Eh
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	-921.99155654	Eh
Nuclear Repulsion	991.06540671	Eh
Electronic Energy	-1913.05696325	Eh
One Electron Energy	-3228.23765572	Eh
Two Electron Energy	1315.18069246	Eh
Potential Energy	-1840.74683577	Eh
Kinetic Energy	918.75527923	Eh
Virial Ratio	2.00352246
Dispersion correction	-0.015130184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.66239	-2.60412	1.05827
y	2.70254	-3.40870	-0.70616
z	-2.98662	3.46921	0.48259
μ [Debye]			3.45862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99155654	Eh
Final Single Point Energy	-922.00668673
CPCM Dielectric	-0.01556153	Eh
Nuclear Repulsion	991.06540671	Eh
Dispersion correction	-0.015130184	Eh

Report data

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