pyridate_CONF237_octanol

Title:	pyridate_CONF237_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375748
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_CONF237_octanol
Cl	-5.730058	-0.074205	1.078612
S	0.990900	-3.106793	0.348077
O	-1.200246	-1.958443	-0.076627
O	0.275693	-0.629118	0.984069
N	-2.804911	1.134703	-1.055520
N	-3.947822	1.042046	-0.420464
C	3.963939	0.380434	1.480196
C	3.590102	1.508913	0.522741
C	4.465655	-0.871465	0.758015
C	2.789199	2.641022	1.156663
C	3.354244	-1.655428	0.060306
C	3.496365	3.364473	2.296413
C	2.538756	-2.471553	1.052499
C	2.702025	4.554829	2.812884
C	0.003040	-1.675529	0.477923
C	-2.115847	-0.952119	-0.187395
C	-1.889440	0.182071	-0.984254
C	-0.649780	0.402179	-1.751656
C	-0.087470	-0.608860	-2.529722
C	-0.037376	1.653515	-1.707132
C	-3.307229	-1.074138	0.471808
C	1.079790	-0.371677	-3.240856
C	1.128468	1.884994	-2.419046
C	1.693288	0.871434	-3.182258
C	-4.198875	-0.022090	0.299166
H	3.098759	0.129498	2.103972
H	4.737608	0.724947	2.171487
H	3.005536	1.107698	-0.310334
H	4.505053	1.914062	0.075549
H	4.981012	-1.529311	1.464862
H	5.217014	-0.580784	0.017952
H	1.832178	2.244650	1.515269
H	2.539082	3.370387	0.378658
H	2.704771	-0.967694	-0.485583
H	3.775664	-2.330865	-0.686863
H	3.682440	2.671376	3.121670
H	4.480783	3.703501	1.956454
H	3.086420	-3.360764	1.369177
H	2.293017	-1.916347	1.957495
H	3.213319	5.051864	3.639010
H	1.717616	4.249812	3.174008
H	2.546493	5.299356	2.029193
H	-0.566990	-1.576019	-2.609375
H	-0.465979	2.442857	-1.103430
H	-3.530395	-1.929613	1.095091
H	1.505916	-1.161659	-3.845379
H	1.601174	2.857391	-2.372116
H	2.607697	1.051993	-3.732406

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	1.718945
S2	C15	1.743916
S2	C13	1.815378
O3	C16	1.365021
O3	C15	1.354793
O4	C15	1.193943
N5	C17	1.323130
N5	N6	1.310773
N6	C25	1.308923
C7	H27	1.093223
C7	H26	1.095720
C7	C9	1.529874
C7	C8	1.526414
C8	H28	1.093940
C8	H29	1.096021
C8	C10	1.524786
C9	H31	1.093951
C9	C11	1.528604
C9	H30	1.094526
C10	H33	1.095365
C10	C12	1.523973
C10	H32	1.096174
C11	C13	1.521686
C11	H35	1.091820
C11	H34	1.092148
C12	H37	1.095258
C12	H36	1.093644
C12	C14	1.521403
C13	H39	1.089798
C13	H38	1.091291
C14	H40	1.091306
C14	H42	1.092100
C14	H41	1.092020
C16	C21	1.367051
C16	C17	1.404504
C17	C18	1.474486
C18	C20	1.393866
C18	C19	1.394195
C19	C22	1.387250
C19	H43	1.082442
C20	H44	1.082228
C20	C23	1.385495
C21	C25	1.389836
C21	H45	1.081722
C22	H46	1.082175
C22	C24	1.387494
C23	H47	1.082224
C23	C24	1.388819
C24	H48	1.082316

Solvation input


CPCM Dielectric	-0.02459825Eh
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	-1856.33116588	Eh
Nuclear Repulsion	2533.72331697	Eh
Electronic Energy	-4390.05448286	Eh
One Electron Energy	-7579.90810613	Eh
Two Electron Energy	3189.85362328	Eh
Potential Energy	-3706.93977972	Eh
Kinetic Energy	1850.60861384	Eh
Virial Ratio	2.00309225
Dispersion correction	-0.027379029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	62.52075	-60.31928	2.20147
y	20.22381	-22.23690	-2.01309
z	8.85846	-8.63265	0.22580
μ [Debye]			7.60419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33116588	Eh
Final Single Point Energy	-1856.35854491
CPCM Dielectric	-0.02459825	Eh
Nuclear Repulsion	2533.72331697	Eh
Dispersion correction	-0.027379029	Eh

Report data

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