pyridate_CONF239_octanol

Title:	pyridate_CONF239_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375747
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_CONF239_octanol
Cl	-6.389940	-1.542901	-0.294616
S	0.847891	-2.816248	0.443443
O	-1.367494	-1.932549	-0.320310
O	-0.601097	-0.856286	1.505145
N	-3.528497	0.937018	-0.771803
N	-4.711034	0.387180	-0.643413
C	4.853198	0.480481	1.606003
C	4.211301	1.740590	1.035141
C	3.850640	-0.518526	2.177411
C	5.212238	2.808391	0.604285
C	2.834965	-1.006928	1.149280
C	6.094284	2.405365	-0.572117
C	2.033140	-2.187949	1.668101
C	7.026828	3.522052	-1.016910
C	-0.464765	-1.687095	0.659260
C	-2.480581	-1.148788	-0.409631
C	-2.415909	0.226418	-0.683380
C	-1.152637	0.964610	-0.866879
C	-0.151183	0.488951	-1.711401
C	-0.970002	2.174061	-0.199227
C	-3.705781	-1.742216	-0.277219
C	1.018193	1.216113	-1.880368
C	0.202019	2.893644	-0.366676
C	1.198488	2.416804	-1.208078
C	-4.800802	-0.899841	-0.422474
H	5.558432	0.762768	2.394533
H	5.446439	-0.020788	0.834928
H	3.537487	2.166883	1.786363
H	3.580164	1.482057	0.179198
H	3.322233	-0.071241	3.025447
H	4.399789	-1.376466	2.577985
H	5.844912	3.080518	1.456875
H	4.664027	3.717836	0.336787
H	2.156387	-0.195631	0.875795
H	3.353235	-1.303875	0.232649
H	6.689326	1.525759	-0.311390
H	5.459023	2.102738	-1.411344
H	2.683144	-3.039476	1.877159
H	1.499610	-1.960325	2.591523
H	7.651047	3.213782	-1.857224
H	7.694946	3.826852	-0.208557
H	6.469291	4.406995	-1.331099
H	-0.284875	-0.433807	-2.262042
H	-1.742545	2.547747	0.460802
H	-3.808032	-2.797741	-0.064818
H	1.787703	0.844170	-2.544320
H	0.337496	3.828597	0.161426
H	2.111023	2.983044	-1.342957

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	1.719079
S2	C13	1.816415
S2	C15	1.744887
O3	C16	1.364266
O3	C15	1.354520
O4	C15	1.193462
N5	C17	1.323111
N5	N6	1.310420
N6	C25	1.308929
C7	C9	1.526317
C7	H26	1.094907
C7	H27	1.094423
C7	C8	1.525054
C8	H28	1.095484
C8	C10	1.525684
C8	H29	1.094446
C9	H31	1.094571
C9	H30	1.094734
C9	C11	1.525512
C10	H33	1.095071
C10	H32	1.096011
C10	C12	1.524584
C11	H35	1.094072
C11	H34	1.092458
C11	C13	1.518851
C12	H36	1.093508
C12	H37	1.095190
C12	C14	1.521338
C13	H39	1.090493
C13	H38	1.091471
C14	H41	1.092117
C14	H42	1.092102
C14	H40	1.091241
C16	C17	1.403678
C16	C21	1.367774
C17	C18	1.474603
C18	C19	1.393693
C18	C20	1.393516
C19	C22	1.387355
C19	H43	1.082849
C20	C23	1.385450
C20	H44	1.082637
C21	H45	1.081528
C21	C25	1.389160
C22	C24	1.387854
C22	H46	1.082275
C23	H47	1.082304
C23	C24	1.388627
C24	H48	1.082377

Solvation input


CPCM Dielectric	-0.02514771Eh
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	-1856.33266803	Eh
Nuclear Repulsion	2455.14487882	Eh
Electronic Energy	-4311.47754686	Eh
One Electron Energy	-7422.30359342	Eh
Two Electron Energy	3110.82604657	Eh
Potential Energy	-3706.94205476	Eh
Kinetic Energy	1850.60938672	Eh
Virial Ratio	2.00309265
Dispersion correction	-0.025354718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	81.94719	-79.36596	2.58123
y	25.82823	-27.33708	-1.50886
z	7.29088	-7.01413	0.27675
μ [Debye]			7.63216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33266803	Eh
Final Single Point Energy	-1856.35802275
CPCM Dielectric	-0.02514771	Eh
Nuclear Repulsion	2455.14487882	Eh
Dispersion correction	-0.025354718	Eh

Report data

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