pyridate_CONF483_octanol

Title:	pyridate_CONF483_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375672
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_CONF483_octanol
Cl	-5.472288	-1.700337	-1.743162
S	0.696031	-2.132630	2.252935
O	-1.437739	-1.264149	1.265830
O	0.127484	-1.641923	-0.301857
N	-2.963768	1.083826	-1.019672
N	-3.955795	0.375099	-1.499492
C	4.338019	0.452902	0.507291
C	4.093584	1.762948	-0.236765
C	3.105272	-0.436626	0.627236
C	3.508664	1.614189	-1.639410
C	3.365634	-1.648765	1.509330
C	4.336011	0.763996	-2.599796
C	2.265144	-2.695340	1.520434
C	5.734280	1.306584	-2.854885
C	-0.207757	-1.644937	0.843819
C	-2.281620	-0.727521	0.333737
C	-2.130052	0.593702	-0.115064
C	-1.066717	1.503108	0.350558
C	-0.446166	2.346362	-0.571601
C	-0.707422	1.583124	1.696246
C	-3.313071	-1.482211	-0.149860
C	0.516893	3.250679	-0.155490
C	0.258009	2.490453	2.107419
C	0.871727	3.325390	1.185084
C	-4.136943	-0.849927	-1.074314
H	4.712044	0.688483	1.509269
H	5.138947	-0.112173	0.018655
H	5.033455	2.321030	-0.286298
H	3.414647	2.383619	0.355832
H	2.796348	-0.773810	-0.365563
H	2.270717	0.147509	1.031246
H	3.383706	2.613201	-2.070300
H	2.500045	1.195326	-1.572829
H	4.268840	-2.161404	1.161892
H	3.574880	-1.328154	2.533796
H	4.405558	-0.262401	-2.226787
H	3.800125	0.695734	-3.550770
H	2.057655	-3.083144	0.522688
H	2.558509	-3.546223	2.137341
H	5.699902	2.336689	-3.216985
H	6.256515	0.713315	-3.607365
H	6.350487	1.297245	-1.954288
H	-0.714912	2.292405	-1.618387
H	-1.201166	0.971890	2.439598
H	-3.468889	-2.505690	0.163576
H	0.992501	3.897957	-0.880788
H	0.521982	2.550653	3.155176
H	1.622029	4.034834	1.509363

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	1.718633
S2	C13	1.820801
S2	C15	1.743641
O3	C15	1.354972
O3	C16	1.367078
O4	C15	1.193721
N5	C17	1.324243
N5	N6	1.310206
N6	C25	1.309305
C7	H27	1.095245
C7	C9	1.524897
C7	H26	1.095150
C7	C8	1.526299
C8	C10	1.526982
C8	H28	1.094197
C8	H29	1.094239
C9	H31	1.095865
C9	H30	1.093059
C9	C11	1.521565
C10	H33	1.094162
C10	H32	1.095128
C10	C12	1.526326
C11	C13	1.518723
C11	H35	1.093666
C11	H34	1.095122
C12	H37	1.093702
C12	C14	1.521390
C12	H36	1.094287
C13	H39	1.091164
C13	H38	1.090386
C14	H42	1.091271
C14	H40	1.092435
C14	H41	1.091294
C16	C21	1.366497
C16	C17	1.403576
C17	C18	1.474620
C18	C20	1.395124
C18	C19	1.395184
C19	C22	1.385070
C19	H43	1.082080
C20	H44	1.081648
C20	C23	1.387215
C21	H45	1.081680
C21	C25	1.390382
C22	H46	1.082233
C22	C24	1.388750
C23	H47	1.082174
C23	C24	1.387253
C24	H48	1.082322

Solvation input


CPCM Dielectric	-0.02444451Eh
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	-1856.33080612	Eh
Nuclear Repulsion	2527.24780853	Eh
Electronic Energy	-4383.57861465	Eh
One Electron Energy	-7566.88888470	Eh
Two Electron Energy	3183.31027004	Eh
Potential Energy	-3706.93448183	Eh
Kinetic Energy	1850.60367572	Eh
Virial Ratio	2.00309474
Dispersion correction	-0.027536673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	69.46369	-67.48427	1.97943
y	15.89495	-17.06045	-1.16551
z	-2.30033	4.15574	1.85541
μ [Debye]			7.50544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33080612	Eh
Final Single Point Energy	-1856.35834279
CPCM Dielectric	-0.02444451	Eh
Nuclear Repulsion	2527.24780853	Eh
Dispersion correction	-0.027536673	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License