pyrazolynate_CONF77_water

Title:	pyrazolynate_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376810
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_CONF77_water
Cl	0.744531	2.105964	3.036893
Cl	-2.988068	4.519085	0.074146
S	-0.890199	-0.710897	0.249120
O	0.025069	-0.304208	-1.087503
O	-2.022478	0.172711	0.132000
O	-0.006515	-0.673330	1.389982
O	3.118585	1.977771	1.026756
N	1.961230	-1.473070	-1.647929
N	3.291570	-1.424494	-1.481658
C	2.339925	0.316295	-0.420149
C	1.360063	-0.457374	-1.031475
C	3.541748	-0.368466	-0.740997
C	2.199038	1.525269	0.368476
C	-1.351474	-2.355621	-0.111779
C	0.888138	2.243417	0.326293
C	4.932860	-0.020020	-0.360735
C	1.368636	-2.550602	-2.408602
C	-0.573794	-3.401115	0.369814
C	-2.478514	-2.584361	-0.892499
C	-2.072568	-4.963020	-0.712089
C	-0.942304	-4.697916	0.059848
C	-2.828562	-3.889062	-1.183629
C	0.182090	2.583025	1.477006
C	0.375983	2.646803	-0.902742
C	-2.488958	-6.369385	-1.001574
C	-1.016447	3.274471	1.409312
C	-0.805769	3.359074	-0.996647
C	-1.494971	3.656744	0.166919
H	5.075749	-0.081108	0.717921
H	5.634126	-0.704307	-0.834545
H	5.188076	0.994869	-0.664667
H	0.330350	-2.325037	-2.630215
H	1.908313	-2.660551	-3.345461
H	1.422308	-3.483420	-1.851640
H	0.304468	-3.222962	0.975095
H	-3.082918	-1.769410	-1.266421
H	-0.341228	-5.518037	0.430742
H	-3.708117	-4.075714	-1.786143
H	0.916486	2.406118	-1.809407
H	-3.203154	-6.713573	-0.250663
H	-2.976069	-6.450716	-1.972145
H	-1.640824	-7.051772	-0.980178
H	-1.564837	3.509639	2.310924
H	-1.181016	3.668609	-1.961666

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	1.725449
Cl2	C28	1.726724
S3	O4	1.670231
S3	C14	1.745892
S3	O6	1.443563
S3	O5	1.441019
O4	C11	1.344919
O7	C13	1.218055
N8	N9	1.341570
N8	C17	1.445983
N8	C11	1.331561
N9	C12	1.313911
C10	C13	1.450309
C10	C12	1.419936
C10	C11	1.390112
C12	C16	1.483646
C13	C15	1.495318
C14	C19	1.389987
C14	C18	1.389164
C15	C23	1.392113
C15	C24	1.391240
C16	H29	1.089793
C16	H31	1.089729
C16	H30	1.088356
C17	H34	1.087767
C17	H32	1.085371
C17	H33	1.086759
C18	C21	1.383319
C18	H35	1.081410
C19	C22	1.381859
C19	H36	1.081326
C20	C21	1.394153
C20	C22	1.395444
C20	C25	1.495007
C21	H37	1.082337
C22	H38	1.082349
C23	C26	1.385341
C24	H39	1.082642
C24	C27	1.382999
C25	H42	1.088780
C25	H41	1.088990
C25	H40	1.091975
C26	C28	1.385156
C26	H43	1.081175
C27	C28	1.384736
C27	H44	1.080687

Solvation input


CPCM Dielectric	-0.04603131Eh
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	-2462.77528166	Eh
Nuclear Repulsion	3295.15393818	Eh
Electronic Energy	-5757.92921984	Eh
One Electron Energy	-9938.14753762	Eh
Two Electron Energy	4180.21831779	Eh
Potential Energy	-4918.61117859	Eh
Kinetic Energy	2455.83589694	Eh
Virial Ratio	2.00282567
Dispersion correction	-0.029595683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.97170	-7.79745	-1.82575
y	-40.60915	36.33886	-4.27029
z	-18.27857	15.32239	-2.95618
μ [Debye]			13.99322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.77528166	Eh
Final Single Point Energy	-2462.80487734
CPCM Dielectric	-0.04603131	Eh
Nuclear Repulsion	3295.15393818	Eh
Dispersion correction	-0.029595683	Eh

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