pyrazolynate_CONF5_octanol

Title:	pyrazolynate_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376829
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16Cl2N2O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
pyrazolynate_CONF5_octanol
Cl	1.183564	2.037919	2.030583
Cl	-4.093453	2.046028	1.212112
S	0.494893	-2.380764	0.305477
O	1.140999	-0.936030	0.845722
O	0.365725	-3.163485	1.508806
O	1.324883	-2.818856	-0.792238
O	1.653321	2.266950	-2.051505
N	3.455863	-0.991732	0.475972
N	4.410196	-0.325246	-0.187694
C	2.414122	0.630457	-0.581768
C	2.253315	-0.458446	0.260853
C	3.811662	0.651406	-0.830321
C	1.426598	1.564298	-1.083136
C	-1.084838	-1.892028	-0.259124
C	0.082350	1.659077	-0.433819
C	4.595421	1.606722	-1.653975
C	3.802114	-2.161615	1.248700
C	-1.319211	-1.785798	-1.622578
C	-2.098541	-1.692254	0.673261
C	-3.632525	-1.259685	-1.146003
C	-2.598033	-1.473263	-2.052614
C	-3.362383	-1.373971	0.219061
C	-0.136086	1.861283	0.926147
C	-1.027769	1.624046	-1.274437
C	-5.007768	-0.897981	-1.608688
C	-1.416252	1.988556	1.442574
C	-2.314300	1.743920	-0.785535
C	-2.493450	1.918370	0.575969
H	5.660878	1.416563	-1.531121
H	4.353858	1.514072	-2.713223
H	4.397975	2.639749	-1.365963
H	4.783796	-2.001665	1.685022
H	3.088633	-2.308284	2.055248
H	3.831606	-3.050650	0.620776
H	-0.530924	-1.944160	-2.345867
H	-1.916145	-1.784837	1.735675
H	-2.788163	-1.387517	-3.114989
H	-4.154366	-1.211266	0.938948
H	-0.882489	1.482527	-2.337336
H	-5.036993	-0.703420	-2.679554
H	-5.715699	-1.701204	-1.395085
H	-5.371963	-0.009562	-1.090569
H	-1.565456	2.151114	2.501294
H	-3.159637	1.704219	-1.458046

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	C23	1.729871
Cl2	C28	1.726553
S3	O4	1.672296
S3	O6	1.444225
S3	O5	1.441297
S3	C14	1.747337
O4	C11	1.344398
O7	C13	1.217728
N8	N9	1.339928
N8	C11	1.332964
N8	C17	1.444169
N9	C12	1.313416
C10	C13	1.448666
C10	C12	1.419625
C10	C11	1.386210
C12	C16	1.485030
C13	C15	1.495860
C14	C19	1.391706
C14	C18	1.387524
C15	C23	1.392160
C15	C24	1.392921
C16	H31	1.090450
C16	H29	1.089244
C16	H30	1.090387
C17	H32	1.086122
C17	H33	1.086778
C17	H34	1.088826
C18	C21	1.384917
C18	H35	1.081491
C19	H36	1.081926
C19	C22	1.380181
C20	C25	1.495393
C20	C22	1.396223
C20	C21	1.392025
C21	H37	1.082655
C22	H38	1.082565
C23	C26	1.386261
C24	C27	1.381505
C24	H39	1.082076
C25	H42	1.091042
C25	H40	1.088789
C25	H41	1.091769
C26	H43	1.081469
C26	C28	1.384300
C27	C28	1.384276
C27	H44	1.080945

Solvation input


CPCM Dielectric	-0.03158017Eh
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	-2462.77934950	Eh
Nuclear Repulsion	3391.15497905	Eh
Electronic Energy	-5853.93432855	Eh
One Electron Energy	-10128.45821017	Eh
Two Electron Energy	4274.52388162	Eh
Potential Energy	-4918.62035004	Eh
Kinetic Energy	2455.84100054	Eh
Virial Ratio	2.00282524
Dispersion correction	-0.033166828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47606	-2.34865	-2.82472
y	-10.28924	9.84181	-0.44743
z	-14.62036	14.56797	-0.05238
μ [Debye]			7.27060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.7793495	Eh
Final Single Point Energy	-2462.81251633
CPCM Dielectric	-0.03158017	Eh
Nuclear Repulsion	3391.15497905	Eh
Dispersion correction	-0.033166828	Eh

Report data

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