pyridate_CONF344_octanol

Title:	pyridate_CONF344_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375712
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_CONF344_octanol
Cl	-6.517442	-1.131388	0.067071
S	0.725749	-2.796523	0.699373
O	-1.571158	-2.109585	-0.055650
O	-0.611458	-0.577948	1.286625
N	-3.474864	0.667483	-1.373763
N	-4.691140	0.341830	-1.008166
C	4.349953	1.050562	0.342232
C	5.513365	1.839295	0.937996
C	3.759927	-0.007121	1.268851
C	5.129429	2.703526	2.134334
C	2.631434	-0.778773	0.595930
C	6.288108	3.502801	2.726531
C	2.036816	-1.834667	1.511863
C	6.880387	4.541605	1.783749
C	-0.565493	-1.622698	0.710524
C	-2.615177	-1.284015	-0.355508
C	-2.437396	-0.102383	-1.093701
C	-1.122440	0.363474	-1.574534
C	-0.271886	-0.481536	-2.284726
C	-0.733261	1.678365	-1.326088
C	-3.875608	-1.641149	0.033433
C	0.952532	-0.012978	-2.738568
C	0.495707	2.137970	-1.771767
C	1.341147	1.293527	-2.479183
C	-4.889172	-0.769828	-0.348263
H	4.687531	0.561046	-0.576926
H	3.559284	1.745761	0.038700
H	5.936914	2.470098	0.151679
H	6.310535	1.146540	1.231131
H	3.379057	0.457339	2.182720
H	4.548418	-0.700453	1.580929
H	4.708103	2.073201	2.922248
H	4.329030	3.391831	1.838763
H	1.854764	-0.076508	0.285570
H	3.001405	-1.258292	-0.313984
H	5.937995	4.006337	3.631890
H	7.074378	2.814270	3.052056
H	2.783925	-2.580590	1.789522
H	1.644896	-1.412593	2.437704
H	7.346790	4.088563	0.907738
H	7.648188	5.134190	2.284126
H	6.114730	5.234317	1.426720
H	-0.569301	-1.497924	-2.510194
H	-1.388019	2.337110	-0.770053
H	-4.066761	-2.539315	0.604552
H	1.603460	-0.672704	-3.296885
H	0.794240	3.157581	-1.565096
H	2.300169	1.653978	-2.827945

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	1.718863
S2	C13	1.817747
S2	C15	1.745077
O3	C16	1.364352
O3	C15	1.354785
O4	C15	1.193946
N5	N6	1.311121
N5	C17	1.321918
N6	C25	1.307850
C7	C8	1.526618
C7	H27	1.095715
C7	H26	1.094731
C7	C9	1.524942
C8	C10	1.524968
C8	H28	1.093435
C8	H29	1.096046
C9	C11	1.523734
C9	H31	1.095363
C9	H30	1.093591
C10	C12	1.527113
C10	H32	1.093450
C10	H33	1.096250
C11	C13	1.519018
C11	H35	1.093051
C11	H34	1.092115
C12	H37	1.094652
C12	H36	1.093528
C12	C14	1.522743
C13	H38	1.091635
C13	H39	1.090380
C14	H42	1.092497
C14	H40	1.090951
C14	H41	1.091354
C16	C21	1.366567
C16	C17	1.404560
C17	C18	1.475579
C18	C19	1.393505
C18	C20	1.393601
C19	C22	1.387342
C19	H43	1.082745
C20	H44	1.082510
C20	C23	1.385723
C21	C25	1.390037
C21	H45	1.081397
C22	C24	1.387536
C22	H46	1.081972
C23	H47	1.082331
C23	C24	1.388629
C24	H48	1.082258

Solvation input


CPCM Dielectric	-0.02500500Eh
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	-1856.33262675	Eh
Nuclear Repulsion	2434.39147066	Eh
Electronic Energy	-4290.72409741	Eh
One Electron Energy	-7380.89067247	Eh
Two Electron Energy	3090.16657506	Eh
Potential Energy	-3706.94779579	Eh
Kinetic Energy	1850.61516904	Eh
Virial Ratio	2.00308949
Dispersion correction	-0.025181272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	83.39193	-80.89565	2.49628
y	29.37100	-30.87435	-1.50335
z	13.36370	-12.78226	0.58144
μ [Debye]			7.55284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33262675	Eh
Final Single Point Energy	-1856.35780802
CPCM Dielectric	-0.025005	Eh
Nuclear Repulsion	2434.39147066	Eh
Dispersion correction	-0.025181272	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License