pyridate_CONF278_octanol

Title:	pyridate_CONF278_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375735
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_CONF278_octanol
Cl	-6.205266	-0.787717	0.473467
S	0.899936	-2.923899	0.469076
O	-1.341477	-1.968458	-0.101216
O	-0.195020	-0.660104	1.331492
N	-3.175404	1.026849	-0.975237
N	-4.379624	0.719374	-0.559621
C	5.290533	0.099950	0.581523
C	4.742454	1.515997	0.420566
C	4.397823	-0.867316	1.354983
C	4.522213	2.238117	1.747123
C	3.098598	-1.209005	0.632216
C	4.320936	3.744241	1.610939
C	2.308905	-2.256771	1.398884
C	3.115644	4.133613	0.768442
C	-0.266457	-1.642567	0.657476
C	-2.350536	-1.061136	-0.239545
C	-2.160508	0.185726	-0.857137
C	-0.861666	0.650012	-1.379024
C	-0.452223	1.954738	-1.109052
C	-0.047698	-0.175464	-2.153697
C	-3.601019	-1.403245	0.195118
C	0.758559	2.421628	-1.593681
C	1.165649	0.295934	-2.633756
C	1.574239	1.591783	-2.352015
C	-4.591129	-0.450803	-0.012236
H	6.260130	0.158745	1.086244
H	5.492989	-0.322688	-0.407991
H	3.813087	1.495744	-0.156941
H	5.454387	2.088775	-0.183732
H	4.175912	-0.466927	2.348777
H	4.956235	-1.793283	1.524556
H	5.385937	2.057999	2.396471
H	3.659701	1.808760	2.267234
H	2.486915	-0.314767	0.492227
H	3.330699	-1.590597	-0.366006
H	4.215422	4.177491	2.609596
H	5.223199	4.192041	1.181800
H	2.925888	-3.136085	1.597148
H	1.957723	-1.890999	2.364382
H	2.200666	3.670332	1.144620
H	3.234102	3.831571	-0.273113
H	2.962469	5.214189	0.774122
H	-1.077228	2.602857	-0.508381
H	-0.362972	-1.177935	-2.412997
H	-3.799704	-2.352832	0.673378
H	1.066121	3.436029	-1.376805
H	1.788360	-0.351525	-3.237279
H	2.521319	1.956896	-2.728035

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	1.718970
S2	C13	1.815157
S2	C15	1.742923
O3	C16	1.364026
O3	C15	1.355539
O4	C15	1.193580
N5	C17	1.323423
N5	N6	1.310505
N6	C25	1.309076
C7	C8	1.526921
C7	H27	1.094874
C7	C9	1.526688
C7	H26	1.094677
C8	H29	1.095490
C8	C10	1.526341
C8	H28	1.094371
C9	C11	1.525493
C9	H31	1.094529
C9	H30	1.094158
C10	C12	1.525604
C10	H32	1.095497
C10	H33	1.094893
C11	C13	1.519608
C11	H34	1.092435
C11	H35	1.093586
C12	H37	1.094881
C12	H36	1.093689
C12	C14	1.521230
C13	H38	1.092323
C13	H39	1.090552
C14	H41	1.090916
C14	H42	1.091393
C14	H40	1.092394
C16	C21	1.367362
C16	C17	1.404349
C17	C18	1.474760
C18	C20	1.394300
C18	C19	1.393857
C19	H43	1.082356
C19	C22	1.385224
C20	C23	1.387402
C20	H44	1.082397
C21	C25	1.389410
C21	H45	1.081630
C22	H46	1.081961
C22	C24	1.388901
C23	C24	1.387641
C23	H47	1.082226
C24	H48	1.082432

Solvation input


CPCM Dielectric	-0.02479993Eh
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	-1856.33165875	Eh
Nuclear Repulsion	2498.76404805	Eh
Electronic Energy	-4355.09570681	Eh
One Electron Energy	-7509.70043893	Eh
Two Electron Energy	3154.60473212	Eh
Potential Energy	-3706.93868110	Eh
Kinetic Energy	1850.60702234	Eh
Virial Ratio	2.00309338
Dispersion correction	-0.026715306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	71.98487	-69.52179	2.46308
y	22.88563	-24.62508	-1.73944
z	7.44891	-7.14704	0.30187
μ [Debye]			7.70276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33165875	Eh
Final Single Point Energy	-1856.35837406
CPCM Dielectric	-0.02479993	Eh
Nuclear Repulsion	2498.76404805	Eh
Dispersion correction	-0.026715306	Eh

Report data

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