pyridate_CONF180_octanol

Title:	pyridate_CONF180_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375781
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_CONF180_octanol
Cl	-4.436176	0.969578	2.143289
S	2.437623	0.669466	-0.758727
O	-0.015757	0.929573	-0.284997
O	0.649491	-1.219563	-0.213977
N	-3.244910	-0.416852	-1.209108
N	-3.968465	-0.091336	-0.164723
C	4.190571	-0.783256	3.037572
C	2.728029	-0.598442	3.443897
C	4.491386	-0.455339	1.575682
C	2.203258	0.823766	3.283664
C	3.789900	-1.391085	0.591956
C	0.736461	0.965416	3.668987
C	3.528385	-0.788802	-0.777775
C	0.221370	2.388878	3.515660
C	0.904134	-0.064195	-0.373549
C	-1.334752	0.581619	-0.236692
C	-1.964363	-0.098045	-1.292765
C	-1.255542	-0.515398	-2.516877
C	-1.406443	-1.821217	-2.980630
C	-0.440150	0.371238	-3.218121
C	-2.074782	0.938845	0.855427
C	-0.735981	-2.238551	-4.119042
C	0.224958	-0.050267	-4.360105
C	0.085337	-1.355950	-4.808317
C	-3.414287	0.569474	0.819542
H	4.489473	-1.816055	3.244342
H	4.819351	-0.155521	3.676428
H	2.616982	-0.903931	4.489137
H	2.089033	-1.279371	2.872162
H	5.570733	-0.499847	1.408537
H	4.208567	0.581828	1.377447
H	2.320907	1.154230	2.247054
H	2.809526	1.507185	3.889204
H	4.401120	-2.284418	0.433854
H	2.848361	-1.753560	1.003482
H	0.137489	0.289109	3.049065
H	0.592780	0.633893	4.702141
H	4.448954	-0.412883	-1.229392
H	3.108878	-1.518635	-1.470437
H	0.779748	3.082953	4.147353
H	-0.830573	2.471266	3.795634
H	0.318266	2.738568	2.485220
H	-2.036780	-2.515666	-2.440155
H	-0.337868	1.399496	-2.895078
H	-1.641160	1.466381	1.693973
H	-0.851179	-3.257292	-4.465646
H	0.852698	0.646395	-4.900139
H	0.611842	-1.684656	-5.695064

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	1.719490
S2	C15	1.743046
S2	C13	1.821173
O3	C16	1.364974
O3	C15	1.357061
O4	C15	1.193810
N5	N6	1.311576
N5	C17	1.322285
N6	C25	1.308648
C7	C9	1.528117
C7	C8	1.529145
C7	H26	1.094884
C7	H27	1.094327
C8	H28	1.094615
C8	H29	1.094925
C8	C10	1.524380
C9	H31	1.093160
C9	H30	1.093119
C9	C11	1.528208
C10	H32	1.094353
C10	H33	1.096039
C10	C12	1.523165
C11	C13	1.518979
C11	H34	1.093906
C11	H35	1.089604
C12	C14	1.521536
C12	H37	1.094513
C12	H36	1.095656
C13	H39	1.090148
C13	H38	1.092117
C14	H42	1.092464
C14	H41	1.091676
C14	H40	1.092045
C16	C21	1.366740
C16	C17	1.404864
C17	C18	1.474809
C18	C20	1.393819
C18	C19	1.393916
C19	C22	1.385521
C19	H43	1.082450
C20	H44	1.082651
C20	C23	1.387142
C21	H45	1.081426
C21	C25	1.389963
C22	C24	1.388758
C22	H46	1.082238
C23	C24	1.387514
C23	H47	1.082142
C24	H48	1.082393

Solvation input


CPCM Dielectric	-0.02469876Eh
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	-1856.32995068	Eh
Nuclear Repulsion	2562.40983939	Eh
Electronic Energy	-4418.73979007	Eh
One Electron Energy	-7636.78148850	Eh
Two Electron Energy	3218.04169843	Eh
Potential Energy	-3706.93809407	Eh
Kinetic Energy	1850.60814339	Eh
Virial Ratio	2.00309185
Dispersion correction	-0.027648802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.76024	-41.71820	3.04204
y	-3.28961	3.81994	0.53033
z	17.26341	-17.29845	-0.03504
μ [Debye]			7.84938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32995068	Eh
Final Single Point Energy	-1856.35759948
CPCM Dielectric	-0.02469876	Eh
Nuclear Repulsion	2562.40983939	Eh
Dispersion correction	-0.027648802	Eh

Report data

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