pyridate_CONF126_octanol

Title:	pyridate_CONF126_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375811
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pyridate_CONF126_octanol
Cl	-6.513432	-1.245388	-0.026934
S	0.720832	-2.918074	0.524008
O	-1.558598	-2.175515	-0.247554
O	-0.695303	-0.821831	1.328517
N	-3.470474	0.741083	-1.199632
N	-4.687735	0.366119	-0.884974
C	4.183296	1.078676	0.751939
C	5.258082	1.845060	1.510499
C	3.628610	-0.113365	1.520736
C	5.784078	3.043878	0.730846
C	2.550921	-0.842527	0.729815
C	6.900813	3.811975	1.431394
C	1.971961	-2.021300	1.491700
C	6.478121	4.463203	2.740839
C	-0.599464	-1.781660	0.624067
C	-2.610414	-1.329837	-0.452539
C	-2.432523	-0.057918	-1.021437
C	-1.114310	0.466074	-1.427620
C	-0.257811	-0.284444	-2.231863
C	-0.726438	1.738601	-1.011746
C	-3.870723	-1.742354	-0.125983
C	0.970055	0.235785	-2.614495
C	0.506246	2.249115	-1.387278
C	1.356878	1.498863	-2.189404
C	-4.885168	-0.827505	-0.386758
H	4.588776	0.735053	-0.206263
H	3.361199	1.759907	0.505258
H	6.090503	1.171618	1.744368
H	4.850259	2.170217	2.472794
H	3.214810	0.227696	2.475483
H	4.440987	-0.805502	1.766071
H	4.955293	3.728435	0.517117
H	6.147863	2.699293	-0.242711
H	1.756822	-0.135608	0.478912
H	2.965443	-1.196463	-0.217843
H	7.745914	3.140219	1.613263
H	7.274036	4.585492	0.754313
H	2.738501	-2.770182	1.701327
H	1.537635	-1.729730	2.448642
H	5.627142	5.132638	2.593837
H	7.289752	5.055567	3.167003
H	6.189516	3.727495	3.493266
H	-0.553457	-1.263809	-2.586768
H	-1.385726	2.322785	-0.381862
H	-4.062019	-2.711496	0.314917
H	1.624873	-0.349025	-3.247748
H	0.803575	3.234533	-1.052207
H	2.318697	1.899596	-2.482789

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.719111
S2	C13	1.818229
S2	C15	1.744887
O3	C16	1.365103
O3	C15	1.354542
O4	C15	1.194448
N5	N6	1.311995
N5	C17	1.321930
N6	C25	1.308410
C7	C8	1.522473
C7	H27	1.095797
C7	H26	1.095738
C7	C9	1.523052
C8	H28	1.095967
C8	C10	1.523711
C8	H29	1.094559
C9	H31	1.095080
C9	H30	1.095032
C9	C11	1.522710
C10	H33	1.094939
C10	H32	1.095985
C10	C12	1.525725
C11	C13	1.518278
C11	H35	1.093231
C11	H34	1.092374
C12	H36	1.094773
C12	H37	1.093646
C12	C14	1.522305
C13	H38	1.091948
C13	H39	1.090592
C14	H42	1.091195
C14	H41	1.091447
C14	H40	1.092666
C16	C21	1.365719
C16	C17	1.404659
C17	C18	1.475547
C18	C19	1.394157
C18	C20	1.393815
C19	C22	1.387336
C19	H43	1.082830
C20	H44	1.082906
C20	C23	1.386059
C21	C25	1.390702
C21	H45	1.081769
C22	C24	1.387696
C22	H46	1.082497
C23	H47	1.082463
C23	C24	1.389194
C24	H48	1.082477

Solvation input


CPCM Dielectric	-0.02483449Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.33401961	Eh
Nuclear Repulsion	2430.87875452	Eh
Electronic Energy	-4287.21277413	Eh
One Electron Energy	-7373.87010282	Eh
Two Electron Energy	3086.65732869	Eh
Potential Energy	-3706.94492102	Eh
Kinetic Energy	1850.61090140	Eh
Virial Ratio	2.00309256
Dispersion correction	-0.025019658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	83.28086	-80.76386	2.51700
y	30.55924	-32.08744	-1.52821
z	14.48079	-14.11723	0.36356
μ [Debye]			7.54142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33401961	Eh
Final Single Point Energy	-1856.35903927
CPCM Dielectric	-0.02483449	Eh
Nuclear Repulsion	2430.87875452	Eh
Dispersion correction	-0.025019658	Eh

Report data

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