pyridate_CONF501_octanol

Title:	pyridate_CONF501_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375669
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_CONF501_octanol
Cl	-6.178195	-2.186787	-0.765430
S	0.651115	-1.077738	1.963522
O	-1.344971	-1.441181	0.478226
O	-1.387253	0.560549	1.504866
N	-3.435416	0.166533	-1.996227
N	-4.573523	-0.459347	-1.818207
C	4.250149	0.674917	2.144424
C	5.488984	0.219223	1.376116
C	3.068957	1.054889	1.258010
C	6.119626	1.297169	0.500459
C	1.816690	1.470244	2.023858
C	7.385099	0.847316	-0.226192
C	1.195553	0.387713	2.893745
C	8.555826	0.530843	0.694132
C	-0.844069	-0.482227	1.296797
C	-2.428380	-1.117223	-0.286186
C	-2.361500	-0.131790	-1.284276
C	-1.136211	0.635900	-1.577118
C	-1.210840	2.022866	-1.692493
C	0.090832	-0.001602	-1.754238
C	-3.602828	-1.789526	-0.093432
C	-0.071579	2.762575	-1.967430
C	1.226443	0.742484	-2.040065
C	1.149944	2.124522	-2.140219
C	-4.653377	-1.407616	-0.919652
H	4.511850	1.525729	2.784239
H	3.957637	-0.131305	2.824003
H	5.230788	-0.646420	0.755414
H	6.225622	-0.140133	2.100161
H	2.831958	0.220784	0.588842
H	3.347812	1.886973	0.606629
H	6.349524	2.175277	1.115236
H	5.394185	1.634117	-0.245382
H	2.055606	2.308927	2.685893
H	1.067221	1.844530	1.322475
H	7.156642	-0.028903	-0.841997
H	7.687557	1.633070	-0.924208
H	1.905492	-0.005262	3.622657
H	0.346507	0.767042	3.462013
H	8.805803	1.387964	1.323972
H	9.449503	0.275456	0.122333
H	8.347101	-0.311521	1.355056
H	-2.159237	2.525908	-1.552959
H	0.164142	-1.080468	-1.701772
H	-3.706586	-2.555743	0.663122
H	-0.138781	3.839965	-2.045770
H	2.172121	0.237842	-2.188373
H	2.039118	2.702870	-2.356290

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	1.719291
S2	C15	1.742048
S2	C13	1.819141
O3	C16	1.364936
O3	C15	1.356670
O4	C15	1.194037
N5	C17	1.322561
N5	N6	1.310994
N6	C25	1.308813
C7	H26	1.096235
C7	C9	1.524901
C7	C8	1.527307
C7	H27	1.094251
C8	H28	1.096026
C8	H29	1.093624
C8	C10	1.525271
C9	C11	1.525521
C9	H31	1.092896
C9	H30	1.095302
C10	C12	1.527027
C10	H33	1.093653
C10	H32	1.096302
C11	H34	1.094879
C11	H35	1.092580
C11	C13	1.521311
C12	H37	1.093671
C12	H36	1.095065
C12	C14	1.522417
C13	H39	1.089816
C13	H38	1.090759
C14	H41	1.091254
C14	H42	1.090855
C14	H40	1.092631
C16	C21	1.366921
C16	C17	1.404185
C17	C18	1.475275
C18	C19	1.393756
C18	C20	1.394064
C19	C22	1.385884
C19	H43	1.082579
C20	H44	1.082626
C20	C23	1.387434
C21	H45	1.081771
C21	C25	1.390017
C22	C24	1.388915
C22	H46	1.082323
C23	C24	1.387772
C23	H47	1.082112
C24	H48	1.082499

Solvation input


CPCM Dielectric	-0.02512548Eh
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	-1856.33153278	Eh
Nuclear Repulsion	2449.31497040	Eh
Electronic Energy	-4305.64650318	Eh
One Electron Energy	-7410.63747408	Eh
Two Electron Energy	3104.99097090	Eh
Potential Energy	-3706.92866602	Eh
Kinetic Energy	1850.59713324	Eh
Virial Ratio	2.00309868
Dispersion correction	-0.025419954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	85.11419	-82.59248	2.52171
y	21.34216	-21.77731	-0.43515
z	13.29239	-11.71475	1.57765
μ [Debye]			7.64119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33153278	Eh
Final Single Point Energy	-1856.35695273
CPCM Dielectric	-0.02512548	Eh
Nuclear Repulsion	2449.3149704	Eh
Dispersion correction	-0.025419954	Eh

Report data

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