pyridate_CONF2_octanol

Title:	pyridate_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375767
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_CONF2_octanol
Cl	-5.813573	-0.127888	0.988339
S	0.974912	-3.095177	0.418332
O	-1.227221	-1.964659	-0.019443
O	0.200294	-0.651940	1.120126
N	-2.813722	1.137220	-1.003459
N	-3.982880	1.023408	-0.421759
C	4.425888	0.109938	1.361151
C	3.558544	1.253008	0.848177
C	4.596021	-1.034018	0.362573
C	3.484071	2.431738	1.809658
C	3.296113	-1.680628	-0.110545
C	2.533943	3.524242	1.336242
C	2.557742	-2.413546	0.998293
C	2.453384	4.702275	2.294327
C	-0.043348	-1.686898	0.577153
C	-2.142123	-0.958253	-0.140318
C	-1.892311	0.192781	-0.906045
C	-0.623727	0.442027	-1.616115
C	-0.034941	-0.535231	-2.416683
C	-0.014051	1.690023	-1.497542
C	-3.356931	-1.097483	0.471305
C	1.152358	-0.266102	-3.081969
C	1.175152	1.951253	-2.158976
C	1.763074	0.972835	-2.949886
C	-4.250798	-0.050947	0.276426
H	4.011194	-0.266864	2.301758
H	5.419064	0.495890	1.611182
H	2.543135	0.893350	0.660553
H	3.941029	1.595309	-0.120342
H	5.245566	-1.801082	0.795698
H	5.122757	-0.657383	-0.519240
H	4.484538	2.854217	1.954138
H	3.159868	2.076149	2.794198
H	2.644010	-0.925133	-0.553360
H	3.520072	-2.392052	-0.908880
H	2.849133	3.878597	0.349423
H	1.535588	3.096157	1.199623
H	3.127012	-3.278965	1.342885
H	2.364223	-1.792999	1.872300
H	1.754296	5.460975	1.938709
H	3.425454	5.184560	2.416252
H	2.117908	4.387355	3.284612
H	-0.509305	-1.499110	-2.549967
H	-0.464107	2.453830	-0.876682
H	-3.597703	-1.963697	1.072861
H	1.598595	-1.028583	-3.706812
H	1.646029	2.919907	-2.053036
H	2.693481	1.177619	-3.463664

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	1.719013
S2	C15	1.745087
S2	C13	1.818331
O3	C16	1.365470
O3	C15	1.354486
O4	C15	1.193867
N5	N6	1.310824
N5	C17	1.323047
N6	C25	1.309000
C7	H27	1.094474
C7	H26	1.094848
C7	C9	1.527985
C7	C8	1.523823
C8	H29	1.096127
C8	H28	1.093440
C8	C10	1.522956
C9	H30	1.094483
C9	H31	1.094029
C9	C11	1.526992
C10	C12	1.523296
C10	H32	1.095581
C10	H33	1.095842
C11	H35	1.092529
C11	H34	1.091832
C11	C13	1.520488
C12	C14	1.520585
C12	H36	1.094863
C12	H37	1.094822
C13	H38	1.091679
C13	H39	1.089227
C14	H42	1.091963
C14	H41	1.091964
C14	H40	1.091244
C16	C21	1.367196
C16	C17	1.404857
C17	C18	1.475001
C18	C20	1.394008
C18	C19	1.393776
C19	C22	1.387341
C19	H43	1.082520
C20	C23	1.385619
C20	H44	1.082321
C21	C25	1.390041
C21	H45	1.081743
C22	H46	1.082097
C22	C24	1.387582
C23	H47	1.082238
C23	C24	1.388702
C24	H48	1.082387

Solvation input


CPCM Dielectric	-0.02452826Eh
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	-1856.33272397	Eh
Nuclear Repulsion	2539.23142301	Eh
Electronic Energy	-4395.56414698	Eh
One Electron Energy	-7590.81115930	Eh
Two Electron Energy	3195.24701232	Eh
Potential Energy	-3706.94168575	Eh
Kinetic Energy	1850.60896178	Eh
Virial Ratio	2.00309291
Dispersion correction	-0.027842955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	62.91729	-60.69814	2.21915
y	20.00912	-21.96868	-1.95955
z	6.94139	-6.80216	0.13923
μ [Debye]			7.53326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33272397	Eh
Final Single Point Energy	-1856.36056693
CPCM Dielectric	-0.02452826	Eh
Nuclear Repulsion	2539.23142301	Eh
Dispersion correction	-0.027842955	Eh

Report data

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