pyridate_CONF88_octanol

Title:	pyridate_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375628
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_CONF88_octanol
Cl	-6.347758	-1.148843	0.186854
S	0.866908	-3.027894	0.085432
O	-1.434690	-2.136081	-0.392912
O	-0.440911	-1.079337	1.328202
N	-3.302493	0.935628	-0.788178
N	-4.515025	0.541067	-0.484022
C	4.657854	0.579094	1.120368
C	3.807883	1.823909	1.355439
C	3.991894	-0.717219	1.580398
C	4.378996	3.097682	0.739483
C	2.832039	-1.145836	0.686308
C	5.709297	3.549914	1.330140
C	2.177637	-2.421865	1.189983
C	6.186991	4.872256	0.748666
C	-0.412199	-1.906808	0.467895
C	-2.466078	-1.242784	-0.414852
C	-2.278136	0.099493	-0.784104
C	-0.966608	0.664914	-1.153262
C	-0.573749	1.883668	-0.601787
C	-0.121574	0.017084	-2.053010
C	-3.724826	-1.676506	-0.105946
C	0.650608	2.439300	-0.935317
C	1.102366	0.579610	-2.386018
C	1.493223	1.787530	-1.826370
C	-4.724431	-0.712756	-0.174252
H	5.612754	0.685596	1.641739
H	4.903537	0.499112	0.055040
H	3.672877	1.969243	2.433159
H	2.805443	1.666367	0.948013
H	3.642800	-0.602019	2.612258
H	4.736924	-1.518153	1.599165
H	3.648987	3.904750	0.862473
H	4.492045	2.958112	-0.342086
H	2.086700	-0.350849	0.629052
H	3.199368	-1.305490	-0.330909
H	5.607070	3.644072	2.416323
H	6.474763	2.787120	1.162774
H	2.896089	-3.243365	1.224396
H	1.768990	-2.312793	2.195163
H	7.132870	5.187943	1.191874
H	5.461331	5.669645	0.923025
H	6.339709	4.800407	-0.330516
H	-1.222336	2.391184	0.100527
H	-0.420143	-0.913376	-2.518990
H	-3.922830	-2.698816	0.185883
H	0.948734	3.382540	-0.496140
H	1.749077	0.071663	-3.089216
H	2.450083	2.222382	-2.085125

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	1.719232
S2	C13	1.818052
S2	C15	1.743338
O3	C16	1.364633
O3	C15	1.356113
O4	C15	1.194010
N5	N6	1.310886
N5	C17	1.322288
N6	C25	1.308388
C7	H27	1.096212
C7	C9	1.528253
C7	H26	1.093163
C7	C8	1.525540
C8	H28	1.095823
C8	H29	1.093481
C8	C10	1.525801
C9	H31	1.094037
C9	H30	1.095387
C9	C11	1.525901
C10	H32	1.095171
C10	H33	1.096381
C10	C12	1.524169
C11	C13	1.519928
C11	H35	1.093229
C11	H34	1.091244
C12	H37	1.093528
C12	H36	1.095039
C12	C14	1.521477
C13	H38	1.091888
C13	H39	1.090539
C14	H42	1.092300
C14	H40	1.091228
C14	H41	1.092160
C16	C21	1.366742
C16	C17	1.404769
C17	C18	1.475156
C18	C20	1.394027
C18	C19	1.394211
C19	H43	1.082350
C19	C22	1.385287
C20	C23	1.387573
C20	H44	1.082606
C21	H45	1.081428
C21	C25	1.390212
C22	C24	1.388805
C22	H46	1.082339
C23	C24	1.387460
C23	H47	1.082004
C24	H48	1.082419

Solvation input


CPCM Dielectric	-0.02480212Eh
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	-1856.33232878	Eh
Nuclear Repulsion	2473.69495551	Eh
Electronic Energy	-4330.02728429	Eh
One Electron Energy	-7459.49256151	Eh
Two Electron Energy	3129.46527721	Eh
Potential Energy	-3706.93511055	Eh
Kinetic Energy	1850.60278177	Eh
Virial Ratio	2.00309604
Dispersion correction	-0.026475977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	77.97473	-75.49147	2.48325
y	28.72376	-30.39916	-1.67540
z	9.90316	-9.83138	0.07178
μ [Debye]			7.61635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33232878	Eh
Final Single Point Energy	-1856.35880476
CPCM Dielectric	-0.02480212	Eh
Nuclear Repulsion	2473.69495551	Eh
Dispersion correction	-0.026475977	Eh

Report data

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