pyridate_CONF359_octanol

Title:	pyridate_CONF359_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375709
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_CONF359_octanol
Cl	-6.311503	-0.679553	0.494798
S	0.799411	-2.828523	0.692028
O	-1.484487	-2.048937	-0.028616
O	-0.307782	-0.437228	1.009886
N	-3.341373	0.702909	-1.464120
N	-4.527915	0.515960	-0.936492
C	3.675375	1.008408	1.277747
C	4.862399	1.917048	1.575347
C	4.068305	-0.246433	0.507634
C	4.459980	3.196852	2.298176
C	2.881909	-1.106518	0.081560
C	5.598879	4.190473	2.510002
C	2.239845	-1.859190	1.236669
C	6.734921	3.664475	3.375875
C	-0.390757	-1.553602	0.594914
C	-2.502986	-1.187259	-0.318410
C	-2.332050	-0.110382	-1.203176
C	-1.049298	0.196673	-1.864116
C	-0.342806	-0.783545	-2.558085
C	-0.543549	1.493760	-1.800002
C	-3.732043	-1.401660	0.238850
C	0.855609	-0.465622	-3.180866
C	0.658759	1.803824	-2.415273
C	1.360445	0.824857	-3.107140
C	-4.722236	-0.499170	-0.134037
H	2.932073	1.563934	0.694619
H	3.182324	0.739551	2.217796
H	5.363041	2.175602	0.634851
H	5.598248	1.363759	2.167409
H	4.771294	-0.844904	1.097212
H	4.610523	0.050705	-0.395019
H	4.014989	2.942577	3.266841
H	3.667995	3.689865	1.724846
H	2.139014	-0.469911	-0.406345
H	3.204511	-1.833388	-0.667486
H	5.995486	4.499464	1.537488
H	5.192020	5.096087	2.968937
H	2.927661	-2.597941	1.652945
H	1.930862	-1.212526	2.057723
H	7.484081	4.437729	3.554135
H	7.249422	2.820961	2.912894
H	6.370541	3.331746	4.350581
H	-0.733669	-1.790235	-2.637353
H	-1.085387	2.256237	-1.254682
H	-3.916790	-2.213303	0.929500
H	1.394190	-1.229417	-3.726644
H	1.048745	2.811560	-2.353521
H	2.298200	1.068980	-3.589638

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	1.718645
S2	C13	1.819640
S2	C15	1.746813
O3	C16	1.365214
O3	C15	1.352920
O4	C15	1.193892
N5	C17	1.322220
N5	N6	1.311954
N6	C25	1.308504
C7	C8	1.524211
C7	H26	1.095968
C7	H27	1.095023
C7	C9	1.523842
C8	H28	1.096369
C8	C10	1.523916
C8	H29	1.094596
C9	H31	1.094109
C9	C11	1.526047
C9	H30	1.095428
C10	H33	1.094993
C10	C12	1.526186
C10	H32	1.095894
C11	C13	1.520868
C11	H35	1.092466
C11	H34	1.093258
C12	H36	1.094786
C12	H37	1.093751
C12	C14	1.522170
C13	H38	1.091847
C13	H39	1.089851
C14	H41	1.091136
C14	H42	1.092489
C14	H40	1.091302
C16	C21	1.366414
C16	C17	1.404170
C17	C18	1.475323
C18	C20	1.393674
C18	C19	1.393396
C19	H43	1.082812
C19	C22	1.387490
C20	H44	1.082744
C20	C23	1.385728
C21	H45	1.081616
C21	C25	1.390689
C22	C24	1.387671
C22	H46	1.082278
C23	H47	1.082328
C23	C24	1.389035
C24	H48	1.082490

Solvation input


CPCM Dielectric	-0.02523538Eh
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	-1856.33263707	Eh
Nuclear Repulsion	2439.43542467	Eh
Electronic Energy	-4295.76806174	Eh
One Electron Energy	-7391.06898621	Eh
Two Electron Energy	3095.30092448	Eh
Potential Energy	-3706.93463376	Eh
Kinetic Energy	1850.60199669	Eh
Virial Ratio	2.00309664
Dispersion correction	-0.024725901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	79.29761	-76.90837	2.38924
y	26.05381	-27.65231	-1.59850
z	14.80415	-14.29800	0.50616
μ [Debye]			7.41920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33263707	Eh
Final Single Point Energy	-1856.35736297
CPCM Dielectric	-0.02523538	Eh
Nuclear Repulsion	2439.43542467	Eh
Dispersion correction	-0.024725901	Eh

Report data

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