pyridate_CONF376_octanol

Title:	pyridate_CONF376_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375701
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_CONF376_octanol
Cl	-6.379610	-0.716726	0.457609
S	0.806810	-2.689608	0.681741
O	-1.524452	-2.021560	0.010414
O	-0.392935	-0.342614	0.992136
N	-3.428613	0.621319	-1.560026
N	-4.612862	0.439670	-1.025838
C	3.762304	1.087286	1.408674
C	4.988918	1.956774	1.659315
C	4.050741	-0.074753	0.466001
C	4.711424	3.121804	2.601424
C	2.820624	-0.884162	0.064982
C	5.886653	4.078512	2.785082
C	2.215219	-1.670109	1.218081
C	7.123190	3.437258	3.398830
C	-0.436343	-1.468873	0.599114
C	-2.559530	-1.195905	-0.320889
C	-2.406468	-0.160489	-1.258227
C	-1.127406	0.134905	-1.931127
C	-0.392555	-0.870108	-2.557229
C	-0.653225	1.445224	-1.948439
C	-3.786460	-1.404391	0.243371
C	0.802354	-0.563662	-3.191970
C	0.545930	1.744184	-2.574967
C	1.276149	0.740362	-3.198022
C	-4.791014	-0.538067	-0.175075
H	2.960875	1.702408	0.984547
H	3.384887	0.713759	2.366166
H	5.356245	2.345412	0.702397
H	5.792637	1.331952	2.061443
H	4.799615	-0.738162	0.911742
H	4.503605	0.318193	-0.449379
H	4.405604	2.731955	3.578702
H	3.854655	3.687560	2.221070
H	2.070362	-0.212998	-0.360738
H	3.094943	-1.585240	-0.726694
H	6.147812	4.520830	1.818288
H	5.565833	4.910581	3.418159
H	2.932494	-2.387511	1.622022
H	1.890027	-1.041670	2.046684
H	6.894037	2.972007	4.360345
H	7.905502	4.178050	3.572465
H	7.549947	2.666460	2.755353
H	-0.758771	-1.888704	-2.576274
H	-1.216991	2.228405	-1.457770
H	-3.959574	-2.183994	0.972801
H	1.362956	-1.348018	-3.683504
H	0.910690	2.763128	-2.575668
H	2.212029	0.975374	-3.688508

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	1.719257
S2	C15	1.744262
S2	C13	1.819520
O3	C16	1.364864
O3	C15	1.354995
O4	C15	1.193654
N5	N6	1.311792
N5	C17	1.321774
N6	C25	1.308245
C7	C8	1.524274
C7	H26	1.095695
C7	H27	1.094878
C7	C9	1.523864
C8	H28	1.096203
C8	C10	1.523767
C8	H29	1.094566
C9	H31	1.094264
C9	H30	1.095267
C9	C11	1.526154
C10	C12	1.526494
C10	H33	1.094898
C10	H32	1.095710
C11	H35	1.092480
C11	C13	1.521139
C11	H34	1.092974
C12	H37	1.093641
C12	C14	1.522142
C12	H36	1.094778
C13	H38	1.091933
C13	H39	1.089618
C14	H40	1.092465
C14	H41	1.091299
C14	H42	1.091015
C16	C21	1.366460
C16	C17	1.405033
C17	C18	1.475145
C18	C20	1.393586
C18	C19	1.393578
C19	C22	1.387304
C19	H43	1.082596
C20	C23	1.385600
C20	H44	1.082571
C21	C25	1.390950
C21	H45	1.081581
C22	H46	1.082171
C22	C24	1.387443
C23	H47	1.082265
C23	C24	1.388912
C24	H48	1.082441

Solvation input


CPCM Dielectric	-0.02514922Eh
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	-1856.33278692	Eh
Nuclear Repulsion	2429.46233753	Eh
Electronic Energy	-4285.79512446	Eh
One Electron Energy	-7371.08578604	Eh
Two Electron Energy	3085.29066158	Eh
Potential Energy	-3706.93846902	Eh
Kinetic Energy	1850.60568209	Eh
Virial Ratio	2.00309472
Dispersion correction	-0.024579965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	81.36423	-78.90864	2.45559
y	26.05659	-27.57469	-1.51810
z	15.95607	-15.37983	0.57624
μ [Debye]			7.48284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33278692	Eh
Final Single Point Energy	-1856.35736689
CPCM Dielectric	-0.02514922	Eh
Nuclear Repulsion	2429.46233753	Eh
Dispersion correction	-0.024579965	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License