pyridate_CONF137_octanol

Title:	pyridate_CONF137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375804
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_CONF137_octanol
Cl	-5.982536	-0.385939	0.806414
S	0.865078	-3.182746	0.479834
O	-1.304856	-2.035789	-0.081313
O	0.081223	-0.727597	1.116334
N	-2.934860	1.077699	-0.962875
N	-4.124201	0.899153	-0.441986
C	3.744967	0.467122	1.055115
C	4.845019	1.467086	1.389080
C	4.280919	-0.829055	0.456500
C	4.343321	2.760410	2.025500
C	3.175879	-1.750762	-0.052375
C	3.399058	3.573720	1.146256
C	2.429561	-2.465526	1.066264
C	2.994892	4.893573	1.785901
C	-0.149222	-1.763469	0.570348
C	-2.239343	-1.046246	-0.193532
C	-1.991947	0.153145	-0.880984
C	-0.704060	0.476952	-1.522677
C	-0.073562	-0.425288	-2.376396
C	-0.117708	1.718038	-1.280596
C	-3.476457	-1.253884	0.351521
C	1.133391	-0.088952	-2.972763
C	1.091580	2.045755	-1.871912
C	1.721165	1.142030	-2.718169
C	-4.391225	-0.222466	0.177539
H	3.045539	0.910649	0.339658
H	3.161087	0.258146	1.957915
H	5.401877	1.705717	0.476039
H	5.565297	0.996514	2.066177
H	4.909704	-1.353097	1.184281
H	4.934913	-0.584623	-0.386013
H	5.206355	3.381894	2.286278
H	3.843262	2.528496	2.972593
H	2.478412	-1.155894	-0.647238
H	3.589762	-2.501892	-0.728205
H	3.878377	3.766946	0.180698
H	2.497932	2.994488	0.926735
H	3.005913	-3.309616	1.447707
H	2.212869	-1.822675	1.918223
H	2.492693	4.733861	2.742321
H	2.309687	5.454392	1.148012
H	3.862767	5.529162	1.973873
H	-0.527799	-1.382378	-2.600372
H	-0.600048	2.422903	-0.615823
H	-3.718387	-2.160968	0.888854
H	1.613341	-0.792587	-3.640176
H	1.543195	3.008435	-1.670216
H	2.666252	1.398641	-3.179070

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	1.718859
S2	C13	1.818217
S2	C15	1.746810
O3	C16	1.365670
O3	C15	1.354367
O4	C15	1.193414
N5	C17	1.323099
N5	N6	1.310624
N6	C25	1.308871
C7	C9	1.525011
C7	H27	1.095278
C7	H26	1.094438
C7	C8	1.523672
C8	H28	1.095755
C8	C10	1.526243
C8	H29	1.094851
C9	H30	1.095288
C9	C11	1.526306
C9	H31	1.094204
C10	H32	1.095023
C10	H33	1.095823
C10	C12	1.525181
C11	C13	1.522902
C11	H35	1.091898
C11	H34	1.092790
C12	C14	1.521351
C12	H36	1.095164
C12	H37	1.093493
C13	H38	1.090948
C13	H39	1.089058
C14	H42	1.092023
C14	H40	1.091994
C14	H41	1.091296
C16	C21	1.367716
C16	C17	1.404398
C17	C18	1.474881
C18	C20	1.393810
C18	C19	1.392983
C19	H43	1.082829
C19	C22	1.387628
C20	H44	1.082317
C20	C23	1.385435
C21	C25	1.389566
C21	H45	1.081692
C22	C24	1.387665
C22	H46	1.082079
C23	H47	1.082308
C23	C24	1.388973
C24	H48	1.082344

Solvation input


CPCM Dielectric	-0.02485733Eh
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	-1856.33095490	Eh
Nuclear Repulsion	2509.50007319	Eh
Electronic Energy	-4365.83102809	Eh
One Electron Energy	-7531.26306457	Eh
Two Electron Energy	3165.43203648	Eh
Potential Energy	-3706.93966183	Eh
Kinetic Energy	1850.60870693	Eh
Virial Ratio	2.00309209
Dispersion correction	-0.026774904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	67.32391	-65.09781	2.22610
y	23.21216	-25.12459	-1.91243
z	7.19242	-7.05493	0.13748
μ [Debye]			7.46779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3309549	Eh
Final Single Point Energy	-1856.3577298
CPCM Dielectric	-0.02485733	Eh
Nuclear Repulsion	2509.50007319	Eh
Dispersion correction	-0.026774904	Eh

Report data

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