pyrazolynate_CONF23_octanol

Title:	pyrazolynate_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376835
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_CONF23_octanol
Cl	1.570906	2.266929	1.697513
Cl	-3.709212	2.586890	2.379048
S	0.163185	-2.217071	0.929725
O	1.062693	-0.822086	1.104146
O	-0.576233	-2.238964	2.164514
O	1.091659	-3.265167	0.577046
O	0.862437	1.782432	-2.357331
N	3.227608	-1.062932	0.212659
N	3.985941	-0.578467	-0.779986
C	1.960063	0.388965	-0.849937
C	2.009628	-0.519141	0.197541
C	3.246710	0.286584	-1.436552
C	0.897820	1.296150	-1.242041
C	-0.883098	-1.891149	-0.432635
C	-0.198276	1.626980	-0.279165
C	3.796263	1.029681	-2.598798
C	3.803008	-2.014603	1.135528
C	-0.371316	-2.024512	-1.721681
C	-2.211949	-1.560519	-0.211210
C	-2.552574	-1.464273	-2.606334
C	-1.207665	-1.791331	-2.794852
C	-3.038207	-1.363060	-1.305558
C	-0.012044	2.033686	1.040762
C	-1.501496	1.582556	-0.766460
C	-3.436574	-1.216270	-3.787339
C	-1.084916	2.332336	1.864196
C	-2.590494	1.872557	0.033970
C	-2.367834	2.233198	1.351710
H	3.699587	2.107457	-2.465422
H	4.852238	0.796218	-2.725711
H	3.278010	0.770455	-3.522040
H	3.199984	-2.082429	2.034316
H	3.883515	-2.997405	0.677896
H	4.794105	-1.665343	1.409800
H	0.656590	-2.311943	-1.898496
H	-2.610987	-1.460152	0.789085
H	-0.811615	-1.882566	-3.798613
H	-4.079288	-1.116863	-1.139083
H	-1.670447	1.294011	-1.795270
H	-4.475257	-1.075023	-3.493328
H	-3.117294	-0.321809	-4.326251
H	-3.393466	-2.045285	-4.494908
H	-0.919015	2.650269	2.884271
H	-3.593329	1.811010	-0.365020

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	1.729582
Cl2	C28	1.726214
S3	O4	1.668988
S3	O6	1.443936
S3	C14	1.748416
S3	O5	1.439417
O4	C11	1.345509
O7	C13	1.217207
N8	C11	1.333946
N8	N9	1.339821
N8	C17	1.445147
N9	C12	1.313718
C10	C11	1.387200
C10	C12	1.417766
C10	C13	1.450893
C12	C16	1.484930
C13	C15	1.495996
C14	C18	1.393322
C14	C19	1.387152
C15	C23	1.393664
C15	C24	1.392053
C16	H29	1.090292
C16	H30	1.088896
C16	H31	1.090028
C17	H34	1.086039
C17	H32	1.084462
C17	H33	1.087110
C18	C21	1.380416
C18	H35	1.081883
C19	C22	1.385384
C19	H36	1.081617
C20	C21	1.396884
C20	C25	1.495906
C20	C22	1.392157
C21	H37	1.082920
C22	H38	1.082671
C23	C26	1.385023
C24	C27	1.382283
C24	H39	1.081782
C25	H42	1.090769
C25	H41	1.091983
C25	H40	1.088694
C26	H43	1.081276
C26	C28	1.385045
C27	C28	1.384225
C27	H44	1.081045

Solvation input


CPCM Dielectric	-0.03149264Eh
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	-2462.77967448	Eh
Nuclear Repulsion	3388.80262221	Eh
Electronic Energy	-5851.58229669	Eh
One Electron Energy	-10123.80704149	Eh
Two Electron Energy	4272.22474480	Eh
Potential Energy	-4918.61687062	Eh
Kinetic Energy	2455.83719614	Eh
Virial Ratio	2.00282693
Dispersion correction	-0.032428843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.64720	-4.23395	-1.58674
y	-13.81009	13.39021	-0.41988
z	-26.18571	24.95478	-1.23092
μ [Debye]			5.21485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.77967448	Eh
Final Single Point Energy	-2462.81210332
CPCM Dielectric	-0.03149264	Eh
Nuclear Repulsion	3388.80262221	Eh
Dispersion correction	-0.032428843	Eh

Report data

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