vernolate_CONF208_octanol

Title:	vernolate_CONF208_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365599
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_CONF208_octanol
S	-1.032655	-0.694471	-0.533052
O	-0.485504	1.049344	1.354154
N	1.301465	0.421596	0.120027
C	1.929928	-0.443095	-0.867074
C	2.166745	1.353765	0.838939
C	2.705421	-1.604754	-0.255617
C	2.001780	2.806708	0.406974
C	-0.000566	0.387797	0.452285
C	1.859516	-2.579149	0.546723
C	2.265423	3.046604	-1.071240
C	-2.652743	-0.374999	0.221632
C	-3.689104	-1.266670	-0.449201
C	-5.070181	-1.047588	0.152196
H	2.607267	0.169035	-1.465595
H	1.180739	-0.818018	-1.565657
H	3.194895	1.037769	0.657677
H	2.001142	1.260257	1.913474
H	3.195519	-2.132403	-1.078066
H	3.511476	-1.213164	0.371473
H	1.002096	3.160598	0.665480
H	2.698007	3.400926	1.005377
H	1.365655	-2.094060	1.389959
H	1.086906	-3.041957	-0.068236
H	2.479713	-3.378828	0.954073
H	3.276345	2.746283	-1.355062
H	1.563184	2.499468	-1.702902
H	2.158964	4.104327	-1.316505
H	-2.911737	0.676299	0.093812
H	-2.600173	-0.590079	1.288919
H	-3.719521	-1.061853	-1.522491
H	-3.402975	-2.315510	-0.337365
H	-5.400464	-0.014829	0.027354
H	-5.810111	-1.690604	-0.326372
H	-5.079985	-1.272234	1.220310

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	1.790922
S1	C11	1.815570
O2	C8	1.219089
N3	C8	1.344181
N3	C4	1.455000
N3	C5	1.460987
C4	C6	1.524703
C4	H14	1.091659
C4	H15	1.090811
C5	H17	1.091235
C5	C7	1.524746
C5	H16	1.090780
C6	H19	1.093759
C6	H18	1.093175
C6	C9	1.519457
C7	C10	1.520584
C7	H21	1.093578
C7	H20	1.091527
C9	H22	1.090989
C9	H24	1.090901
C9	H23	1.090547
C10	H27	1.090993
C10	H25	1.092113
C10	H26	1.091556
C11	H28	1.090249
C11	H29	1.090011
C11	C12	1.522872
C12	H31	1.092906
C12	H30	1.093081
C12	C13	1.522186
C13	H33	1.090868
C13	H34	1.091526
C13	H32	1.091450

Solvation input


CPCM Dielectric	-0.01641808Eh
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	-921.99259803	Eh
Nuclear Repulsion	975.19465123	Eh
Electronic Energy	-1897.18724926	Eh
One Electron Energy	-3196.34852213	Eh
Two Electron Energy	1299.16127287	Eh
Potential Energy	-1840.73706303	Eh
Kinetic Energy	918.74446500	Eh
Virial Ratio	2.00353540
Dispersion correction	-0.013950177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.47402	-1.52930	0.94472
y	-0.80562	0.29675	-0.50887
z	-1.50838	0.70152	-0.80686
μ [Debye]			3.41251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99259803	Eh
Final Single Point Energy	-922.00654821
CPCM Dielectric	-0.01641808	Eh
Nuclear Repulsion	975.19465123	Eh
Dispersion correction	-0.013950177	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License