pyridate_CONF116_octanol

Title:	pyridate_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375816
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_CONF116_octanol
Cl	-5.781337	-1.504462	-1.638966
S	0.884675	-2.693314	1.235952
O	-1.334989	-1.656165	0.746426
O	0.074455	-1.484398	-0.997976
N	-3.160340	1.108123	-0.703451
N	-4.222470	0.499973	-1.171257
C	3.666365	-0.150096	-0.109081
C	4.084837	1.300987	0.088756
C	3.711690	-0.957487	1.183237
C	3.922368	2.144047	-1.169866
C	3.634303	-2.464664	0.979719
C	4.256802	3.620914	-0.983984
C	2.395361	-2.965444	0.253087
C	5.713222	3.887688	-0.631417
C	-0.149264	-1.843948	0.118596
C	-2.297355	-0.941312	0.091171
C	-2.201869	0.449038	-0.071238
C	-1.068780	1.256986	0.416761
C	-0.530505	1.069520	1.689982
C	-0.563675	2.272179	-0.395000
C	-3.399544	-1.594590	-0.385391
C	0.492695	1.890546	2.140730
C	0.461590	3.086318	0.058201
C	0.989119	2.900553	1.329238
C	-4.348496	-0.792869	-1.009637
H	4.320511	-0.614598	-0.855932
H	2.656137	-0.178143	-0.529942
H	5.124695	1.325543	0.429547
H	3.491009	1.742637	0.896570
H	2.908876	-0.625754	1.849249
H	4.645045	-0.742765	1.712491
H	2.888674	2.057047	-1.520612
H	4.546648	1.730319	-1.970243
H	4.493517	-2.793819	0.386711
H	3.724406	-2.974034	1.943005
H	4.008975	4.157647	-1.904155
H	3.611655	4.043861	-0.206548
H	2.266519	-2.486830	-0.716818
H	2.464051	-4.038918	0.079086
H	5.916661	4.958515	-0.577557
H	6.386098	3.464540	-1.380695
H	5.987441	3.459817	0.333987
H	-0.928718	0.314405	2.354769
H	-0.972135	2.423369	-1.385622
H	-3.517143	-2.665393	-0.287214
H	0.893561	1.746647	3.135602
H	0.845792	3.870755	-0.580776
H	1.783268	3.542751	1.687282

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	1.719143
S2	C13	1.822704
S2	C15	1.743255
O3	C16	1.366207
O3	C15	1.354761
O4	C15	1.194177
N5	N6	1.310271
N5	C17	1.323916
N6	C25	1.308986
C7	C8	1.523122
C7	H26	1.096109
C7	H27	1.094747
C7	C9	1.524474
C8	H28	1.094553
C8	H29	1.095559
C8	C10	1.523573
C9	H31	1.094243
C9	H30	1.094591
C9	C11	1.522823
C10	C12	1.525626
C10	H32	1.095041
C10	H33	1.096129
C11	C13	1.521102
C11	H34	1.094646
C11	H35	1.093388
C12	C14	1.522048
C12	H37	1.095219
C12	H36	1.093716
C13	H39	1.089652
C13	H38	1.089214
C14	H40	1.091311
C14	H42	1.090997
C14	H41	1.092352
C16	C17	1.403056
C16	C21	1.367006
C17	C18	1.474725
C18	C19	1.394982
C18	C20	1.394526
C19	C22	1.387154
C19	H43	1.081995
C20	C23	1.385418
C20	H44	1.082141
C21	H45	1.081706
C21	C25	1.390306
C22	H46	1.082206
C22	C24	1.387469
C23	H47	1.082240
C23	C24	1.388643
C24	H48	1.082260

Solvation input


CPCM Dielectric	-0.02444411Eh
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	-1856.33057380	Eh
Nuclear Repulsion	2511.45042284	Eh
Electronic Energy	-4367.78099664	Eh
One Electron Energy	-7535.12938475	Eh
Two Electron Energy	3167.34838811	Eh
Potential Energy	-3706.93868679	Eh
Kinetic Energy	1850.60811298	Eh
Virial Ratio	2.00309221
Dispersion correction	-0.027094839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	71.40050	-69.14747	2.25303
y	22.40047	-23.93153	-1.53106
z	5.00681	-3.71242	1.29439
μ [Debye]			7.66584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3305738	Eh
Final Single Point Energy	-1856.35766864
CPCM Dielectric	-0.02444411	Eh
Nuclear Repulsion	2511.45042284	Eh
Dispersion correction	-0.027094839	Eh

Report data

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