pyridate_CONF419_octanol

Title:	pyridate_CONF419_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375690
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_CONF419_octanol
Cl	-3.843994	1.082543	2.346890
S	1.185907	-3.585899	-0.138154
O	0.004239	-1.290566	0.031682
O	-1.345506	-3.087816	0.143088
N	-2.013067	1.489847	-0.977115
N	-2.822287	1.638620	0.043866
C	3.014016	0.685304	0.680654
C	2.057059	1.162072	1.768202
C	3.800075	-0.571163	1.056100
C	1.248808	2.388788	1.367604
C	2.951247	-1.838064	1.168815
C	0.267841	2.840689	2.442149
C	2.548441	-2.378084	-0.198073
C	-0.563918	4.042779	2.022884
C	-0.252170	-2.614132	0.045673
C	-1.015487	-0.389151	0.055806
C	-1.128581	0.508202	-1.016590
C	-0.225217	0.466512	-2.181654
C	-0.004356	-0.710619	-2.894878
C	0.426152	1.635230	-2.571044
C	-1.854301	-0.256132	1.128316
C	0.877236	-0.721289	-3.964868
C	1.310239	1.619061	-3.638810
C	1.543931	0.439897	-4.332440
C	-2.753423	0.801347	1.047941
H	3.723831	1.488024	0.458458
H	2.459948	0.520781	-0.250117
H	2.629055	1.383878	2.676262
H	1.363492	0.360503	2.040804
H	4.304616	-0.400899	2.011778
H	4.597066	-0.736434	0.324202
H	0.697990	2.173530	0.445292
H	1.927914	3.213720	1.124479
H	3.509863	-2.613494	1.697161
H	2.068567	-1.638989	1.779088
H	-0.397809	2.009618	2.697815
H	0.816973	3.078800	3.358624
H	2.286827	-1.597535	-0.911224
H	3.371122	-2.938727	-0.646392
H	-1.150822	3.829736	1.126927
H	0.066869	4.906479	1.801866
H	-1.262164	4.340925	2.806616
H	-0.542893	-1.616301	-2.644887
H	0.253194	2.554833	-2.026619
H	-1.794817	-0.894634	1.998850
H	1.040071	-1.639486	-4.513942
H	1.820438	2.529197	-3.926027
H	2.238667	0.426612	-5.162346

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	1.719211
S2	C13	1.821787
S2	C15	1.745333
O3	C16	1.361239
O3	C15	1.348246
O4	C15	1.195512
N5	N6	1.311248
N5	C17	1.321931
N6	C25	1.309173
C7	H26	1.094334
C7	C8	1.525069
C7	H27	1.095625
C7	C9	1.528907
C8	H29	1.094468
C8	H28	1.095879
C8	C10	1.522689
C9	H31	1.094616
C9	H30	1.094016
C9	C11	1.529134
C10	H33	1.095814
C10	H32	1.095626
C10	C12	1.523535
C11	H34	1.092013
C11	H35	1.091416
C11	C13	1.523895
C12	H36	1.095050
C12	H37	1.094609
C12	C14	1.520732
C13	H38	1.089166
C13	H39	1.091840
C14	H41	1.092117
C14	H42	1.091180
C14	H40	1.092054
C16	C21	1.368057
C16	C17	1.402878
C17	C18	1.474849
C18	C19	1.393953
C18	C20	1.393488
C19	C22	1.386433
C19	H43	1.082949
C20	H44	1.082582
C20	C23	1.386361
C21	H45	1.081227
C21	C25	1.390375
C22	H46	1.082166
C22	C24	1.388504
C23	H47	1.082194
C23	C24	1.387862
C24	H48	1.082395

Solvation input


CPCM Dielectric	-0.02699875Eh
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	-1856.32983493	Eh
Nuclear Repulsion	2636.67448881	Eh
Electronic Energy	-4493.00432374	Eh
One Electron Energy	-7784.17292419	Eh
Two Electron Energy	3291.16860045	Eh
Potential Energy	-3706.91892208	Eh
Kinetic Energy	1850.58908714	Eh
Virial Ratio	2.00310212
Dispersion correction	-0.031705001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.32580	-34.21561	3.11019
y	16.10525	-16.69092	-0.58567
z	3.87646	-3.76497	0.11149
μ [Debye]			8.04940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32983493	Eh
Final Single Point Energy	-1856.36153994
CPCM Dielectric	-0.02699875	Eh
Nuclear Repulsion	2636.67448881	Eh
Dispersion correction	-0.031705001	Eh

Report data

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