pyridate_CONF303_octanol

Title:	pyridate_CONF303_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375725
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_CONF303_octanol
Cl	-6.171231	-0.535578	0.620322
S	0.821329	-3.016035	0.620549
O	-1.418190	-2.077585	-0.052347
O	-0.129743	-0.568609	1.010606
N	-3.156223	0.860335	-1.258099
N	-4.342624	0.692350	-0.725479
C	3.501898	0.864400	0.931897
C	4.532545	1.871788	1.424368
C	4.109932	-0.478715	0.544144
C	3.934235	3.250826	1.676752
C	3.069020	-1.482010	0.051045
C	4.953598	4.317264	2.065923
C	2.312233	-2.146302	1.193762
C	5.645412	4.059836	3.397137
C	-0.287038	-1.667346	0.569741
C	-2.397536	-1.153745	-0.279967
C	-2.186721	-0.022037	-1.085130
C	-0.903657	0.264488	-1.753239
C	-0.255899	-0.711052	-2.508447
C	-0.333739	1.530183	-1.630504
C	-3.632646	-1.355769	0.270042
C	0.952069	-0.422807	-3.126364
C	0.877827	1.810140	-2.241888
C	1.524583	0.833808	-2.988670
C	-4.580759	-0.378653	-0.011995
H	2.983691	1.275424	0.058354
H	2.732358	0.728484	1.699182
H	5.335334	1.960209	0.683041
H	5.002508	1.489191	2.335721
H	4.668148	-0.900515	1.387164
H	4.844136	-0.315499	-0.249848
H	3.167766	3.180611	2.456911
H	3.411732	3.576977	0.771451
H	2.371833	-0.967785	-0.615739
H	3.545655	-2.261017	-0.547753
H	5.705550	4.403771	1.274841
H	4.450283	5.287167	2.108640
H	2.922577	-2.913829	1.672021
H	2.017649	-1.446246	1.975167
H	4.918844	3.943252	4.204480
H	6.301557	4.889010	3.667177
H	6.259537	3.158454	3.375699
H	-0.698795	-1.690655	-2.637564
H	-0.830071	2.290114	-1.040490
H	-3.849426	-2.212932	0.893239
H	1.445866	-1.184182	-3.715913
H	1.320379	2.791571	-2.131007
H	2.472883	1.052735	-3.462299

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	1.718735
S2	C15	1.746431
S2	C13	1.818737
O3	C15	1.354546
O3	C16	1.365434
O4	C15	1.194289
N5	C17	1.322283
N5	N6	1.311278
N6	C25	1.308746
C7	C8	1.523021
C7	C9	1.524472
C7	H27	1.095167
C7	H26	1.095699
C8	C10	1.524276
C8	H28	1.096291
C8	H29	1.094445
C9	H30	1.095538
C9	C11	1.527496
C9	H31	1.093672
C10	C12	1.525728
C10	H33	1.094967
C10	H32	1.095926
C11	H34	1.093205
C11	H35	1.092059
C11	C13	1.523093
C12	H37	1.093555
C12	H36	1.094863
C12	C14	1.522172
C13	H39	1.089703
C13	H38	1.091031
C14	H41	1.091319
C14	H42	1.090916
C14	H40	1.092381
C16	C21	1.367048
C16	C17	1.404811
C17	C18	1.474693
C18	C20	1.393504
C18	C19	1.393416
C19	H43	1.082797
C19	C22	1.387117
C20	H44	1.082570
C20	C23	1.385662
C21	H45	1.081710
C21	C25	1.390402
C22	C24	1.387737
C22	H46	1.082172
C23	H47	1.082291
C23	C24	1.388957
C24	H48	1.082371

Solvation input


CPCM Dielectric	-0.02500611Eh
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	-1856.33142627	Eh
Nuclear Repulsion	2467.93822363	Eh
Electronic Energy	-4324.26964990	Eh
One Electron Energy	-7448.15821460	Eh
Two Electron Energy	3123.88856470	Eh
Potential Energy	-3706.93677232	Eh
Kinetic Energy	1850.60534605	Eh
Virial Ratio	2.00309417
Dispersion correction	-0.025538333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	74.38683	-72.08247	2.30436
y	25.40191	-27.17549	-1.77358
z	12.35116	-11.98979	0.36137
μ [Debye]			7.44805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33142627	Eh
Final Single Point Energy	-1856.3569646
CPCM Dielectric	-0.02500611	Eh
Nuclear Repulsion	2467.93822363	Eh
Dispersion correction	-0.025538333	Eh

Report data

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