pyridate_CONF105_octanol

Title:	pyridate_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375825
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_CONF105_octanol
Cl	-6.315404	-1.470463	-0.422700
S	0.907753	-2.630913	0.850838
O	-1.303874	-1.915262	-0.092508
O	-0.666920	-0.647989	1.656759
N	-3.383799	0.907187	-0.988692
N	-4.582638	0.389890	-0.870404
C	4.511338	0.240323	0.063777
C	5.336533	0.982135	1.107908
C	3.773437	-0.984866	0.594414
C	6.199177	2.099315	0.524400
C	2.732842	-0.666267	1.660096
C	5.433924	3.182560	-0.233517
C	1.957537	-1.884695	2.135041
C	4.369617	3.885780	0.596593
C	-0.457014	-1.546370	0.899352
C	-2.399878	-1.141543	-0.339532
C	-2.293834	0.193983	-0.759404
C	-1.005681	0.884744	-0.953551
C	0.014311	0.309911	-1.709684
C	-0.816614	2.144596	-0.389257
C	-3.641365	-1.701888	-0.218243
C	1.207028	0.992622	-1.898703
C	0.380545	2.817921	-0.572187
C	1.394398	2.243838	-1.327786
C	-4.709315	-0.864832	-0.519601
H	5.170497	-0.075816	-0.751773
H	3.782581	0.920772	-0.386438
H	5.990973	0.268382	1.619904
H	4.682166	1.391116	1.883317
H	4.495948	-1.702025	0.999523
H	3.287007	-1.486410	-0.248035
H	6.944460	1.660137	-0.146873
H	6.765447	2.567744	1.336085
H	3.217525	-0.242765	2.544281
H	2.041393	0.099485	1.296187
H	6.151877	3.923407	-0.596580
H	4.973452	2.757343	-1.130350
H	2.635632	-2.687704	2.430820
H	1.333547	-1.663820	3.000714
H	3.900854	4.694465	0.033093
H	4.796722	4.325344	1.501172
H	3.573963	3.206532	0.908647
H	-0.125136	-0.655401	-2.180135
H	-1.603268	2.592912	0.204199
H	-3.777891	-2.727056	0.098610
H	1.989680	0.545964	-2.498014
H	0.522750	3.792135	-0.122470
H	2.327403	2.773156	-1.474645

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	1.719215
S2	C13	1.818809
S2	C15	1.743897
O3	C16	1.364143
O3	C15	1.355374
O4	C15	1.193656
N5	C17	1.322595
N5	N6	1.311031
N6	C25	1.308983
C7	H27	1.093980
C7	H26	1.095243
C7	C9	1.525504
C7	C8	1.523628
C8	H29	1.093947
C8	H28	1.095388
C8	C10	1.527327
C9	H30	1.095652
C9	H31	1.094477
C9	C11	1.523162
C10	H33	1.094952
C10	C12	1.527570
C10	H32	1.094957
C11	H35	1.094033
C11	H34	1.093643
C11	C13	1.520275
C12	H36	1.093675
C12	H37	1.094145
C12	C14	1.521956
C13	H39	1.089743
C13	H38	1.091843
C14	H40	1.091441
C14	H41	1.092657
C14	H42	1.091705
C16	C17	1.403983
C16	C21	1.367475
C17	C18	1.474511
C18	C20	1.393342
C18	C19	1.393755
C19	C22	1.387226
C19	H43	1.082865
C20	C23	1.385648
C20	H44	1.082590
C21	H45	1.081668
C21	C25	1.389963
C22	C24	1.388018
C22	H46	1.082230
C23	H47	1.082387
C23	C24	1.388668
C24	H48	1.082702

Solvation input


CPCM Dielectric	-0.02496622Eh
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	-1856.33143689	Eh
Nuclear Repulsion	2498.84563804	Eh
Electronic Energy	-4355.17707493	Eh
One Electron Energy	-7509.65569945	Eh
Two Electron Energy	3154.47862452	Eh
Potential Energy	-3706.93615734	Eh
Kinetic Energy	1850.60472045	Eh
Virial Ratio	2.00309451
Dispersion correction	-0.027624956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	76.94583	-74.36377	2.58206
y	24.82157	-26.28016	-1.45859
z	8.17152	-7.61676	0.55476
μ [Debye]			7.66860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33143689	Eh
Final Single Point Energy	-1856.35906185
CPCM Dielectric	-0.02496622	Eh
Nuclear Repulsion	2498.84563804	Eh
Dispersion correction	-0.027624956	Eh

Report data

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