molinate_CONF18_octanol

Title:	molinate_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367293
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H17NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
molinate_CONF18_octanol
S	1.742699	-0.562108	-0.248166
O	0.728960	1.821983	0.212141
N	-0.664476	0.389530	-0.845559
C	-2.862061	-1.175138	0.469367
C	-2.513249	0.044252	1.329060
C	-1.658330	-1.812669	-0.222914
C	-2.458461	1.384051	0.594683
C	-1.001408	-0.953447	-1.293557
C	-1.770217	1.335223	-0.769925
C	0.500921	0.723565	-0.264457
C	3.129645	0.330917	0.511972
C	4.284697	-0.637359	0.692750
H	-3.310041	-1.937195	1.111652
H	-3.631835	-0.916583	-0.265969
H	-3.244491	0.139796	2.135422
H	-1.555988	-0.140725	1.827146
H	-1.961908	-2.748848	-0.699580
H	-0.916047	-2.079928	0.534865
H	-1.967567	2.117051	1.237936
H	-3.473236	1.756478	0.430194
H	-0.112856	-1.450523	-1.686382
H	-1.675202	-0.842958	-2.145418
H	-2.483999	1.025763	-1.532867
H	-1.427005	2.329013	-1.058154
H	3.419991	1.160647	-0.131369
H	2.813389	0.734611	1.472696
H	4.021848	-1.463288	1.354045
H	4.622040	-1.054446	-0.256443
H	5.128246	-0.110565	1.139934

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	C10	1.787521
S1	C11	1.816294
O2	C10	1.218880
N3	C10	1.344399
N3	C8	1.455271
N3	C9	1.456955
C4	C5	1.532206
C4	C6	1.527962
C4	H13	1.092679
C4	H14	1.095501
C5	C7	1.528847
C5	H15	1.092732
C5	H16	1.094831
C6	H17	1.093527
C6	H18	1.093911
C6	C8	1.521869
C7	H19	1.091806
C7	C9	1.529124
C7	H20	1.093401
C8	H21	1.091293
C8	H22	1.091730
C9	H24	1.090178
C9	H23	1.089647
C11	H26	1.089026
C11	H25	1.089330
C11	C12	1.518020
C12	H29	1.090440
C12	H27	1.090211
C12	H28	1.090289

Solvation input


CPCM Dielectric	-0.01601346Eh
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	-881.46791515	Eh
Nuclear Repulsion	872.21633209	Eh
Electronic Energy	-1753.68424725	Eh
One Electron Energy	-2937.37827490	Eh
Two Electron Energy	1183.69402765	Eh
Potential Energy	-1759.95356457	Eh
Kinetic Energy	878.48564942	Eh
Virial Ratio	2.00339478
Dispersion correction	-0.012028232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.45891	4.70204	-0.75687
y	-3.55638	2.48583	-1.07055
z	3.28752	-3.67408	-0.38656
μ [Debye]			3.47433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.46791515	Eh
Final Single Point Energy	-881.47994338
CPCM Dielectric	-0.01601346	Eh
Nuclear Repulsion	872.21633209	Eh
Dispersion correction	-0.012028232	Eh

Report data

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