pyridate_CONF1118_octanol

Title:	pyridate_CONF1118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375819
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_CONF1118_octanol
Cl	-6.242366	-0.435417	0.808674
S	0.393928	2.148481	-1.452730
O	-1.814935	0.996306	-1.138014
O	-0.229743	0.215243	0.258073
N	-3.307283	-2.281603	-0.786136
N	-4.442868	-1.985584	-0.201544
C	3.962610	0.839314	1.519378
C	5.344337	0.647756	2.141056
C	3.615093	2.293348	1.212895
C	5.494696	1.243399	3.535893
C	2.205975	2.498225	0.658312
C	6.860091	0.978951	4.158512
C	2.022113	1.850172	-0.703273
C	6.998878	1.579947	5.548981
C	-0.563932	0.956370	-0.615611
C	-2.689293	0.000543	-0.813785
C	-2.432294	-1.347359	-1.117570
C	-1.187789	-1.806756	-1.761902
C	-0.678672	-1.179882	-2.897740
C	-0.501253	-2.886020	-1.208291
C	-3.872009	0.330272	-0.212058
C	0.514189	-1.616247	-3.456038
C	0.690680	-3.316037	-1.767822
C	1.204757	-2.677712	-2.888894
C	-4.723525	-0.734478	0.060540
H	3.202525	0.418679	2.187402
H	3.914395	0.248480	0.600350
H	6.103645	1.075378	1.476518
H	5.559875	-0.424363	2.190881
H	4.347003	2.702142	0.507421
H	3.703809	2.894440	2.121111
H	4.714800	0.833423	4.187903
H	5.325179	2.324195	3.505229
H	1.473916	2.100915	1.365322
H	2.006997	3.568792	0.570172
H	7.036401	-0.100270	4.206786
H	7.640568	1.383595	3.506301
H	2.724950	2.269614	-1.426621
H	2.187238	0.773353	-0.689948
H	6.255936	1.168705	6.235621
H	6.861110	2.663054	5.529162
H	7.983424	1.383260	5.976388
H	-1.216102	-0.364791	-3.365593
H	-0.890787	-3.375421	-0.324917
H	-4.119988	1.351597	0.043622
H	0.902082	-1.124460	-4.338524
H	1.222810	-4.146934	-1.323217
H	2.139855	-3.009425	-3.321405

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	1.719308
S2	C13	1.817047
S2	C15	1.743385
O3	C16	1.364247
O3	C15	1.356285
O4	C15	1.193430
N5	C17	1.322220
N5	N6	1.311079
N6	C25	1.308710
C7	C8	1.527203
C7	H27	1.093628
C7	H26	1.095865
C7	C9	1.526078
C8	H29	1.094705
C8	H28	1.095911
C8	C10	1.524129
C9	H31	1.092721
C9	H30	1.095673
C9	C11	1.528120
C10	H33	1.094439
C10	H32	1.096100
C10	C12	1.523775
C11	C13	1.519109
C11	H35	1.092463
C11	H34	1.092533
C12	H36	1.094593
C12	C14	1.521138
C12	H37	1.094651
C13	H38	1.092311
C13	H39	1.089487
C14	H40	1.092043
C14	H42	1.091189
C14	H41	1.092014
C16	C21	1.367338
C16	C17	1.405409
C17	C18	1.474789
C18	C19	1.393664
C18	C20	1.393782
C19	C22	1.387454
C19	H43	1.082631
C20	H44	1.082405
C20	C23	1.385169
C21	C25	1.390353
C21	H45	1.081652
C22	H46	1.082172
C22	C24	1.387532
C23	H47	1.082232
C23	C24	1.388718
C24	H48	1.082362

Solvation input


CPCM Dielectric	-0.02530040Eh
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	-1856.33239848	Eh
Nuclear Repulsion	2387.54495700	Eh
Electronic Energy	-4243.87735548	Eh
One Electron Energy	-7287.27942126	Eh
Two Electron Energy	3043.40206578	Eh
Potential Energy	-3706.93792295	Eh
Kinetic Energy	1850.60552447	Eh
Virial Ratio	2.00309459
Dispersion correction	-0.022731935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	82.63543	-80.46864	2.16679
y	14.24810	-12.19928	2.04881
z	26.50915	-27.12549	-0.61634
μ [Debye]			7.73997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33239848	Eh
Final Single Point Energy	-1856.35513042
CPCM Dielectric	-0.0253004	Eh
Nuclear Repulsion	2387.544957	Eh
Dispersion correction	-0.022731935	Eh

Report data

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