pyrazolynate_CONF8_water

Title:	pyrazolynate_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376808
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_CONF8_water
Cl	-0.725791	2.139868	2.295142
Cl	-3.814606	1.656229	-2.024166
S	0.610536	-2.425466	-0.041520
O	1.303768	-1.156455	-0.878247
O	1.425955	-2.653099	1.129968
O	0.455025	-3.443549	-1.052060
O	1.983340	2.742563	1.042060
N	3.615854	-1.156897	-0.522381
N	4.593260	-0.366109	-0.056724
C	2.618428	0.700876	0.112972
C	2.424722	-0.565975	-0.427026
C	4.022676	0.751911	0.328089
C	1.669990	1.764060	0.386282
C	-0.949832	-1.778883	0.396780
C	0.293739	1.676692	-0.185303
C	4.838921	1.860433	0.882671
C	3.930170	-2.482632	-1.005511
C	-1.152232	-1.314206	1.689141
C	-1.977353	-1.805362	-0.541521
C	-3.463318	-0.878511	1.126357
C	-2.414418	-0.871111	2.042156
C	-3.225888	-1.352445	-0.164815
C	-0.842361	1.904381	0.588758
C	0.126136	1.465746	-1.550321
C	-4.820662	-0.386889	1.514391
C	-2.108995	1.899904	0.030430
C	-1.127941	1.470264	-2.135462
C	-2.234391	1.684344	-1.331478
H	5.895018	1.599736	0.845279
H	4.695933	2.782647	0.319822
H	4.577475	2.069419	1.919679
H	3.995298	-3.193399	-0.184405
H	3.178186	-2.813325	-1.715947
H	4.886015	-2.442067	-1.518658
H	-0.351890	-1.294780	2.415857
H	-1.819160	-2.172058	-1.546617
H	-2.580692	-0.503923	3.046247
H	-4.029633	-1.361564	-0.889300
H	0.994152	1.313616	-2.178574
H	-4.771496	0.290187	2.365560
H	-5.304041	0.132056	0.687235
H	-5.467325	-1.220727	1.795115
H	-2.981450	2.060751	0.648429
H	-1.233991	1.309277	-3.199008

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	1.726496
Cl2	C28	1.725597
S3	O5	1.445375
S3	O4	1.670650
S3	O6	1.442868
S3	C14	1.744971
O4	C11	1.344918
O7	C13	1.218893
N8	N9	1.340710
N8	C11	1.333070
N8	C17	1.445608
N9	C12	1.312866
C10	C13	1.450722
C10	C12	1.421546
C10	C11	1.390695
C12	C16	1.484129
C13	C15	1.492786
C14	C19	1.391729
C14	C18	1.388196
C15	C24	1.391353
C15	C23	1.393462
C16	H29	1.088440
C16	H31	1.089686
C16	H30	1.089827
C17	H33	1.086074
C17	H34	1.085636
C17	H32	1.087955
C18	C21	1.383498
C18	H35	1.081222
C19	H36	1.081531
C19	C22	1.380536
C20	C25	1.494873
C20	C21	1.392456
C20	C22	1.395748
C21	H37	1.081976
C22	H38	1.082113
C23	C26	1.384237
C24	H39	1.082265
C24	C27	1.383878
C25	H40	1.088732
C25	H41	1.089562
C25	H42	1.091909
C26	C28	1.384552
C26	H43	1.081190
C27	H44	1.080876
C27	C28	1.384360

Solvation input


CPCM Dielectric	-0.03836090Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2462.77408237	Eh
Nuclear Repulsion	3390.88316729	Eh
Electronic Energy	-5853.65724966	Eh
One Electron Energy	-10127.80365625	Eh
Two Electron Energy	4274.14640660	Eh
Potential Energy	-4918.60437831	Eh
Kinetic Energy	2455.83029594	Eh
Virial Ratio	2.00282747
Dispersion correction	-0.033641618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.81027	-8.19862	-2.38834
y	-8.46656	7.86331	-0.60325
z	1.48761	-2.53395	-1.04634
μ [Debye]			6.80278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.77408237	Eh
Final Single Point Energy	-2462.80772399
CPCM Dielectric	-0.0383609	Eh
Nuclear Repulsion	3390.88316729	Eh
Dispersion correction	-0.033641618	Eh

Report data

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