pyrazolynate_CONF20_octanol

Title:	pyrazolynate_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376837
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_CONF20_octanol
Cl	1.709583	2.200721	-1.577919
Cl	-3.505886	2.543218	-2.642576
S	0.349752	-2.287381	-0.803350
O	1.226256	-0.874219	-0.922966
O	1.204425	-3.260835	-0.165426
O	-0.114074	-2.460059	-2.154758
O	0.700066	1.862970	2.418415
N	3.307648	-1.029555	0.154228
N	3.975366	-0.489546	1.182410
C	1.926206	0.424278	1.060676
C	2.079661	-0.519207	0.054453
C	3.167520	0.379524	1.746062
C	0.822279	1.325797	1.332616
C	-0.970250	-1.879021	0.266667
C	-0.201418	1.609226	0.278644
C	3.612318	1.182583	2.913532
C	3.968081	-2.005426	-0.681658
C	-2.219581	-1.611008	-0.271937
C	-0.757737	-1.895416	1.643296
C	-3.094702	-1.357710	1.969626
C	-3.274794	-1.362116	0.589607
C	-1.820738	-1.618911	2.479843
C	0.082108	1.985108	-1.032850
C	-1.537115	1.578120	0.670505
C	-4.231984	-1.075959	2.898988
C	-0.927277	2.274042	-1.936996
C	-2.563518	1.855789	-0.212351
C	-2.244336	2.193913	-1.516207
H	3.497204	2.251149	2.730273
H	3.037155	0.944031	3.808074
H	4.662561	0.985383	3.123293
H	3.987229	-2.980997	-0.200990
H	3.466889	-2.083003	-1.641673
H	4.988065	-1.671019	-0.851792
H	-2.383679	-1.600741	-1.340762
H	0.211695	-2.124997	2.065240
H	-4.254803	-1.163514	0.174882
H	-1.661225	-1.620428	3.551081
H	-1.781032	1.313723	1.690688
H	-4.434439	-1.935175	3.540775
H	-3.999647	-0.236472	3.556199
H	-5.146760	-0.838724	2.358420
H	-0.686404	2.571874	-2.948175
H	-3.592725	1.806638	0.114390

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	1.729816
Cl2	C28	1.726913
S3	O6	1.439186
S3	O4	1.667211
S3	O5	1.443962
S3	C14	1.747598
O4	C11	1.345244
O7	C13	1.217559
N8	N9	1.339633
N8	C11	1.333552
N8	C17	1.444715
N9	C12	1.313621
C10	C12	1.418667
C10	C13	1.450980
C10	C11	1.387875
C12	C16	1.485172
C13	C15	1.496377
C14	C19	1.393032
C14	C18	1.386634
C15	C24	1.392339
C15	C23	1.393446
C16	H31	1.088989
C16	H29	1.090261
C16	H30	1.089920
C17	H32	1.087726
C17	H33	1.085744
C17	H34	1.086803
C18	H35	1.081397
C18	C21	1.384803
C19	C22	1.380665
C19	H36	1.081916
C20	C22	1.396972
C20	C25	1.495496
C20	C21	1.391727
C21	H37	1.082524
C22	H38	1.083050
C23	C26	1.385576
C24	H39	1.081746
C24	C27	1.382041
C25	H42	1.088719
C25	H40	1.091389
C25	H41	1.091167
C26	C28	1.384965
C26	H43	1.081299
C27	H44	1.080945
C27	C28	1.384285

Solvation input


CPCM Dielectric	-0.03156405Eh
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	-2462.78031301	Eh
Nuclear Repulsion	3385.09154908	Eh
Electronic Energy	-5847.87186209	Eh
One Electron Energy	-10116.30960157	Eh
Two Electron Energy	4268.43773948	Eh
Potential Energy	-4918.61218516	Eh
Kinetic Energy	2455.83187215	Eh
Virial Ratio	2.00282936
Dispersion correction	-0.032410385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.22110	-0.75305	-1.97415
y	-12.62764	12.27873	-0.34892
z	24.27230	-23.47137	0.80093
μ [Debye]			5.48729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.78031301	Eh
Final Single Point Energy	-2462.8127234
CPCM Dielectric	-0.03156405	Eh
Nuclear Repulsion	3385.09154908	Eh
Dispersion correction	-0.032410385	Eh

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