pyridate_CONF227_octanol

Title:	pyridate_CONF227_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375753
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_CONF227_octanol
Cl	-5.442255	-0.027862	1.346511
S	1.088985	-3.188783	0.290396
O	-1.017754	-1.923193	-0.163655
O	0.327014	-0.824555	1.263871
N	-2.616286	1.240409	-0.883888
N	-3.726140	1.131353	-0.197282
C	3.628008	0.141844	1.141751
C	3.100309	1.497186	0.694677
C	3.572267	-0.909906	0.038479
C	3.220824	2.577287	1.763624
C	3.742495	-2.337442	0.542770
C	2.417315	3.837776	1.447214
C	2.556837	-2.885381	1.324414
C	0.920252	3.663627	1.664622
C	0.112463	-1.769633	0.566353
C	-1.921177	-0.897299	-0.164063
C	-1.708675	0.275999	-0.905540
C	-0.499710	0.536099	-1.708784
C	0.038879	1.823344	-1.718146
C	0.101633	-0.458192	-2.481633
C	-3.076651	-1.034081	0.552443
C	1.170797	2.104928	-2.465462
C	1.232448	-0.169715	-3.231128
C	1.774928	1.107310	-3.218422
C	-3.957642	0.038341	0.484415
H	3.046902	-0.184229	2.009739
H	4.660710	0.237157	1.494036
H	2.053425	1.377684	0.401094
H	3.627875	1.823357	-0.208476
H	4.354263	-0.699455	-0.696072
H	2.629833	-0.826169	-0.513801
H	4.276451	2.833671	1.893175
H	2.888337	2.176900	2.728238
H	3.954109	-3.008925	-0.292770
H	4.614391	-2.394115	1.202535
H	2.770333	4.662165	2.072706
H	2.608415	4.142219	0.412710
H	2.796962	-3.863703	1.742296
H	2.265779	-2.250975	2.161351
H	0.513483	2.832305	1.086268
H	0.366426	4.559124	1.377797
H	0.698729	3.465276	2.715474
H	-0.422701	2.603136	-1.126783
H	-0.322838	-1.451563	-2.535541
H	-3.283145	-1.918000	1.140625
H	1.586396	3.104191	-2.452494
H	1.686806	-0.947692	-3.830634
H	2.662537	1.325784	-3.797966

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	1.718042
S2	C15	1.744630
S2	C13	1.820944
O3	C16	1.366979
O3	C15	1.354209
O4	C15	1.194042
N5	C17	1.324505
N5	N6	1.309617
N6	C25	1.308808
C7	H27	1.095291
C7	H26	1.094263
C7	C9	1.525285
C7	C8	1.521609
C8	C10	1.524398
C8	H29	1.095627
C8	H28	1.093818
C9	C11	1.523531
C9	H31	1.095540
C9	H30	1.093331
C10	H33	1.096055
C10	H32	1.094013
C10	C12	1.527931
C11	H34	1.092610
C11	H35	1.094854
C11	C13	1.522166
C12	H36	1.093380
C12	H37	1.095173
C12	C14	1.522758
C13	H38	1.090596
C13	H39	1.089793
C14	H40	1.091353
C14	H42	1.092111
C14	H41	1.091287
C16	C17	1.404127
C16	C21	1.366459
C17	C18	1.474601
C18	C19	1.395409
C18	C20	1.395537
C19	C22	1.385283
C19	H43	1.082054
C20	C23	1.386977
C20	H44	1.081604
C21	C25	1.389555
C21	H45	1.081624
C22	H46	1.082320
C22	C24	1.388224
C23	H47	1.082172
C23	C24	1.387530
C24	H48	1.082336

Solvation input


CPCM Dielectric	-0.02442090Eh
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	-1856.33069038	Eh
Nuclear Repulsion	2579.29678805	Eh
Electronic Energy	-4435.62747843	Eh
One Electron Energy	-7671.24910556	Eh
Two Electron Energy	3235.62162713	Eh
Potential Energy	-3706.93867337	Eh
Kinetic Energy	1850.60798299	Eh
Virial Ratio	2.00309234
Dispersion correction	-0.029077798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	54.71319	-52.55197	2.16122
y	17.17003	-19.27241	-2.10238
z	4.83110	-4.71801	0.11310
μ [Debye]			7.66920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33069038	Eh
Final Single Point Energy	-1856.35976818
CPCM Dielectric	-0.0244209	Eh
Nuclear Repulsion	2579.29678805	Eh
Dispersion correction	-0.029077798	Eh

Report data

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