pyrazolynate_CONF45_octanol

Title:	pyrazolynate_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376832
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_CONF45_octanol
Cl	1.627765	1.816615	2.375540
Cl	-3.044659	4.248198	1.468400
S	-1.098564	-0.522869	-0.559043
O	0.163000	-0.501231	0.536733
O	-0.577331	-0.063501	-1.824718
O	-2.128689	0.190059	0.151064
O	2.691891	2.472422	-1.412289
N	2.117636	-1.723541	0.158498
N	3.359641	-1.567605	-0.321801
C	2.248861	0.380950	-0.472966
C	1.425683	-0.587328	0.084284
C	3.459884	-0.317963	-0.715432
C	1.969452	1.782417	-0.718408
C	-1.473229	-2.227544	-0.648080
C	0.737184	2.391426	-0.122976
C	4.724308	0.192563	-1.303067
C	1.713447	-3.007306	0.682719
C	-0.902102	-2.998678	-1.652049
C	-2.325384	-2.781589	0.299863
C	-2.049196	-4.937059	-0.765854
C	-1.194438	-4.350572	-1.697565
C	-2.605957	-4.133117	0.229622
C	0.480693	2.441008	1.242080
C	-0.184883	2.979101	-0.983865
C	-2.391804	-6.390358	-0.849008
C	-0.674534	3.015845	1.744503
C	-1.351352	3.551906	-0.511311
C	-1.587576	3.554116	0.853692
H	4.585485	0.506246	-2.337754
H	5.103150	1.053691	-0.752316
H	5.485869	-0.585885	-1.283885
H	2.492084	-3.374944	1.346805
H	0.791559	-2.908579	1.247909
H	1.566147	-3.720687	-0.125919
H	-0.239954	-2.568157	-2.391158
H	-2.771639	-2.179794	1.080062
H	-0.752139	-4.957263	-2.477668
H	-3.272976	-4.569926	0.962094
H	0.001291	2.968661	-2.049693
H	-3.312556	-6.531495	-1.419437
H	-1.609811	-6.961370	-1.347649
H	-2.555570	-6.820839	0.138305
H	-0.852782	3.046298	2.810381
H	-2.063599	3.983625	-1.200381

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	1.729269
Cl2	C28	1.727051
S3	C14	1.747632
S3	O5	1.443827
S3	O6	1.440026
S3	O4	1.671148
O4	C11	1.344058
O7	C13	1.216345
N8	C17	1.444378
N8	N9	1.340738
N8	C11	1.332399
N9	C12	1.314001
C10	C13	1.449973
C10	C11	1.387700
C10	C12	1.419100
C12	C16	1.484830
C13	C15	1.497971
C14	C19	1.389867
C14	C18	1.388808
C15	C23	1.389829
C15	C24	1.391653
C16	H30	1.090133
C16	H29	1.090067
C16	H31	1.089185
C17	H32	1.087402
C17	H33	1.085847
C17	H34	1.088350
C18	H35	1.081698
C18	C21	1.383889
C19	C22	1.382130
C19	H36	1.081671
C20	C25	1.495451
C20	C22	1.395449
C20	C21	1.393795
C21	H37	1.082711
C22	H38	1.082696
C23	C26	1.384708
C24	H39	1.082016
C24	C27	1.382774
C25	H42	1.089459
C25	H40	1.092288
C25	H41	1.089133
C26	C28	1.384531
C26	H43	1.081109
C27	C28	1.385294
C27	H44	1.080969

Solvation input


CPCM Dielectric	-0.03473939Eh
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	-2462.78172950	Eh
Nuclear Repulsion	3312.49899157	Eh
Electronic Energy	-5775.28072107	Eh
One Electron Energy	-9972.49666480	Eh
Two Electron Energy	4197.21594373	Eh
Potential Energy	-4918.61692360	Eh
Kinetic Energy	2455.83519410	Eh
Virial Ratio	2.00282858
Dispersion correction	-0.030115796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.49881	-6.00988	-1.51107
y	-40.05931	35.56107	-4.49824
z	-12.60449	12.97294	0.36845
μ [Debye]			12.09779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.7817295	Eh
Final Single Point Energy	-2462.81184529
CPCM Dielectric	-0.03473939	Eh
Nuclear Repulsion	3312.49899157	Eh
Dispersion correction	-0.030115796	Eh

Report data

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