pyridate_CONF287_octanol

Title:	pyridate_CONF287_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375731
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_CONF287_octanol
Cl	-6.100524	-1.185235	0.274336
S	1.126325	-2.635270	0.532243
O	-1.119001	-1.819673	-0.225566
O	-0.316007	-0.620935	1.500626
N	-3.224588	1.049395	-0.869471
N	-4.404583	0.582943	-0.539573
C	3.663549	0.112433	0.250627
C	4.271223	0.888679	1.413730
C	4.068330	-1.356974	0.185287
C	3.914434	2.373886	1.407331
C	3.706548	-2.190824	1.410971
C	4.560994	3.172917	0.281175
C	2.255148	-2.089991	1.856532
C	4.157882	4.639606	0.295338
C	-0.190554	-1.508152	0.711023
C	-2.219961	-1.017272	-0.320988
C	-2.135299	0.302764	-0.788800
C	-0.868697	0.946220	-1.185125
C	-0.584151	2.225914	-0.711688
C	0.030433	0.317866	-2.045880
C	-3.442242	-1.525492	0.019772
C	0.585452	2.866079	-1.089134
C	1.194450	0.967838	-2.429570
C	1.475315	2.240527	-1.952311
C	-4.515286	-0.653659	-0.125140
H	3.953285	0.577048	-0.695481
H	2.571962	0.199355	0.293908
H	5.361488	0.775023	1.403263
H	3.933685	0.453249	2.359226
H	5.149782	-1.428206	0.036080
H	3.617404	-1.804308	-0.705110
H	4.211012	2.817007	2.363427
H	2.824798	2.481544	1.353108
H	3.969121	-3.236149	1.229195
H	4.308193	-1.882408	2.270128
H	5.649684	3.091605	0.363275
H	4.299615	2.740862	-0.688620
H	2.076149	-2.719208	2.727913
H	1.992172	-1.068050	2.126301
H	3.079034	4.756129	0.169202
H	4.642590	5.197395	-0.507706
H	4.429695	5.120151	1.237712
H	-1.274575	2.717170	-0.038113
H	-0.184524	-0.664883	-2.446212
H	-3.559475	-2.535423	0.388965
H	0.800658	3.856807	-0.709798
H	1.881540	0.477472	-3.106724
H	2.385948	2.744050	-2.250642

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	1.719050
S2	C13	1.823544
S2	C15	1.742564
O3	C16	1.365674
O3	C15	1.355086
O4	C15	1.194305
N5	C17	1.323071
N5	N6	1.311030
N6	C25	1.308891
C7	C8	1.524675
C7	H27	1.095897
C7	H26	1.093131
C7	C9	1.525541
C8	C10	1.527475
C8	H28	1.096223
C8	H29	1.094301
C9	H30	1.094018
C9	H31	1.093732
C9	C11	1.525940
C10	H32	1.094730
C10	H33	1.096283
C10	C12	1.524702
C11	C13	1.521596
C11	H34	1.093019
C11	H35	1.093274
C12	C14	1.521143
C12	H37	1.093386
C12	H36	1.094805
C13	H39	1.089172
C13	H38	1.089614
C14	H42	1.092188
C14	H40	1.092429
C14	H41	1.091307
C16	C17	1.403036
C16	C21	1.366885
C17	C18	1.474920
C18	C20	1.394332
C18	C19	1.393817
C19	C22	1.385730
C19	H43	1.082461
C20	C23	1.387306
C20	H44	1.082713
C21	H45	1.081669
C21	C25	1.390150
C22	H46	1.082475
C22	C24	1.388613
C23	C24	1.387948
C23	H47	1.082169
C24	H48	1.082492

Solvation input


CPCM Dielectric	-0.02528154Eh
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	-1856.32946661	Eh
Nuclear Repulsion	2526.43444324	Eh
Electronic Energy	-4382.76390985	Eh
One Electron Energy	-7564.99142943	Eh
Two Electron Energy	3182.22751957	Eh
Potential Energy	-3706.93256883	Eh
Kinetic Energy	1850.60310222	Eh
Virial Ratio	2.00309432
Dispersion correction	-0.027917473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	70.33727	-67.73480	2.60247
y	22.43344	-24.10349	-1.67005
z	6.31185	-5.98104	0.33080
μ [Debye]			7.90469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32946661	Eh
Final Single Point Energy	-1856.35738409
CPCM Dielectric	-0.02528154	Eh
Nuclear Repulsion	2526.43444324	Eh
Dispersion correction	-0.027917473	Eh

Report data

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