pyridate_CONF97_octanol

Title:	pyridate_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375623
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_CONF97_octanol
Cl	-6.387273	-2.104771	-0.157098
S	0.416748	0.031206	1.932640
O	-1.568239	-0.913022	0.718780
O	-1.431832	1.326782	0.531228
N	-3.545776	-0.733988	-2.306443
N	-4.706886	-1.168763	-1.879124
C	4.269616	1.434569	1.585885
C	5.546162	0.618192	1.420030
C	3.213940	1.144158	0.524766
C	6.598547	0.957219	2.469228
C	1.950737	1.988201	0.666958
C	7.883632	0.149357	2.337551
C	1.132507	1.703473	1.916920
C	8.916479	0.509769	3.395294
C	-0.995679	0.294779	0.942609
C	-2.621175	-0.986766	-0.145355
C	-2.500052	-0.644364	-1.502516
C	-1.248028	-0.145746	-2.102105
C	-1.282882	1.009798	-2.880229
C	-0.037825	-0.809690	-1.911406
C	-3.821185	-1.449708	0.317206
C	-0.119518	1.504357	-3.447016
C	1.122927	-0.315446	-2.488759
C	1.086152	0.843926	-3.250791
C	-4.838224	-1.526478	-0.627548
H	4.517632	2.501459	1.558111
H	3.864049	1.245570	2.585054
H	5.961086	0.784852	0.419931
H	5.306039	-0.449277	1.475047
H	2.953592	0.080238	0.538993
H	3.641277	1.331508	-0.464660
H	6.176564	0.800918	3.468354
H	6.837356	2.024842	2.407724
H	2.224581	3.047824	0.694821
H	1.317948	1.863662	-0.215153
H	7.651825	-0.918259	2.403260
H	8.311322	0.305416	1.342225
H	1.739380	1.753045	2.821568
H	0.323782	2.422014	2.046165
H	8.535709	0.325575	4.402138
H	9.192533	1.564870	3.338880
H	9.831449	-0.073489	3.279770
H	-2.220239	1.530981	-3.027548
H	0.003627	-1.725702	-1.335703
H	-3.968230	-1.727762	1.352146
H	-0.154912	2.408337	-4.041034
H	2.058022	-0.840489	-2.344146
H	1.994669	1.230742	-3.693993

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	1.719098
S2	C13	1.819075
S2	C15	1.744873
O3	C16	1.364127
O3	C15	1.355252
O4	C15	1.193522
N5	C17	1.322070
N5	N6	1.311414
N6	C25	1.308301
C7	H26	1.095690
C7	H27	1.094780
C7	C9	1.524718
C7	C8	1.524319
C8	H29	1.095525
C8	H28	1.095507
C8	C10	1.524228
C9	H31	1.093929
C9	C11	1.525880
C9	H30	1.095404
C10	H32	1.095788
C10	H33	1.095733
C10	C12	1.523622
C11	H34	1.094791
C11	H35	1.092727
C11	C13	1.520847
C12	H36	1.094466
C12	C14	1.521673
C12	H37	1.094508
C13	H38	1.090477
C13	H39	1.089514
C14	H40	1.092084
C14	H42	1.091195
C14	H41	1.092074
C16	C21	1.366858
C16	C17	1.404918
C17	C18	1.475022
C18	C19	1.393547
C18	C20	1.393477
C19	H43	1.082577
C19	C22	1.385371
C20	C23	1.387429
C20	H44	1.082696
C21	C25	1.390260
C21	H45	1.081683
C22	H46	1.082262
C22	C24	1.388637
C23	C24	1.387872
C23	H47	1.082121
C24	H48	1.082339

Solvation input


CPCM Dielectric	-0.02509528Eh
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	-1856.33367253	Eh
Nuclear Repulsion	2409.94390753	Eh
Electronic Energy	-4266.27758007	Eh
One Electron Energy	-7331.84842550	Eh
Two Electron Energy	3065.57084543	Eh
Potential Energy	-3706.93728407	Eh
Kinetic Energy	1850.60361153	Eh
Virial Ratio	2.00309632
Dispersion correction	-0.024304093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	89.16990	-86.70374	2.46616
y	21.02630	-20.69602	0.33028
z	17.79750	-16.11798	1.67953
μ [Debye]			7.63041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33367253	Eh
Final Single Point Energy	-1856.35797663
CPCM Dielectric	-0.02509528	Eh
Nuclear Repulsion	2409.94390753	Eh
Dispersion correction	-0.024304093	Eh

Report data

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