cycloate_CONF7_octanol

Title:	cycloate_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368416
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
cycloate_CONF7_octanol
S	-2.567198	0.181809	-0.102726
O	-0.530765	-1.469498	-0.167524
N	0.041096	0.728317	-0.134601
C	1.488747	0.468419	-0.094734
C	1.954665	-0.271294	1.159932
C	2.013336	-0.180655	-1.376284
C	3.477981	-0.370223	1.177122
C	3.534976	-0.291475	-1.335312
C	4.006827	-1.033365	-0.089871
C	-0.368004	2.123351	-0.045637
C	-0.835364	-0.290198	-0.137586
C	-0.389745	2.652416	1.377137
C	-3.347311	-1.457861	-0.151706
C	-4.851285	-1.271161	-0.235259
H	1.938658	1.464850	-0.045513
H	1.530587	-1.275765	1.197432
H	1.599564	0.258843	2.047647
H	1.702420	0.416131	-2.237901
H	1.583400	-1.175529	-1.505929
H	3.799424	-0.926736	2.060712
H	3.910297	0.632343	1.269949
H	3.976512	0.711215	-1.348913
H	3.889798	-0.796119	-2.237140
H	5.098738	-1.075745	-0.067125
H	3.656371	-2.070433	-0.129974
H	0.323961	2.707605	-0.653944
H	-1.342362	2.256681	-0.517036
H	-1.080246	2.084749	2.001858
H	0.599007	2.608603	1.836045
H	-0.710620	3.694925	1.384006
H	-2.980758	-2.005269	-1.018686
H	-3.077718	-2.014075	0.745284
H	-5.144527	-0.742159	-1.142330
H	-5.334807	-2.248463	-0.251500
H	-5.245191	-0.723741	0.621568

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	1.795343
S1	C13	1.816451
O2	C11	1.218370
N3	C11	1.343713
N3	C10	1.456502
N3	C4	1.471336
C4	H15	1.094403
C4	C6	1.529334
C4	C5	1.529196
C5	H17	1.093243
C5	C7	1.526622
C5	H16	1.090968
C6	C8	1.526220
C6	H18	1.093255
C6	H19	1.091525
C7	H20	1.092595
C7	C9	1.524699
C7	H21	1.095743
C8	H22	1.095685
C8	H23	1.092638
C8	C9	1.524522
C9	H24	1.092970
C9	H25	1.095417
C10	C12	1.518113
C10	H27	1.090581
C10	H26	1.090965
C12	H29	1.090938
C12	H30	1.090795
C12	H28	1.090557
C13	H32	1.089333
C13	C14	1.517819
C13	H31	1.088885
C14	H33	1.090235
C14	H34	1.090494
C14	H35	1.090405

Solvation input


CPCM Dielectric	-0.01548807Eh
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	-960.10730039	Eh
Nuclear Repulsion	1087.48672827	Eh
Electronic Energy	-2047.59402866	Eh
One Electron Energy	-3471.83968195	Eh
Two Electron Energy	1424.24565329	Eh
Potential Energy	-1916.79546682	Eh
Kinetic Energy	956.68816643	Eh
Virial Ratio	2.00357393
Dispersion correction	-0.015135343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.32852	-8.05607	0.27245
y	2.08291	-0.81097	1.27194
z	2.14544	-2.06084	0.08460
μ [Debye]			3.31333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-960.10730039	Eh
Final Single Point Energy	-960.12243573
CPCM Dielectric	-0.01548807	Eh
Nuclear Repulsion	1087.48672827	Eh
Dispersion correction	-0.015135343	Eh

Report data

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