pyrazolynate_CONF22_octanol

Title:	pyrazolynate_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376836
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_CONF22_octanol
Cl	1.786890	2.372426	-1.289854
Cl	-3.354237	2.797673	-2.639264
S	0.342438	-2.258683	-0.923793
O	1.189928	-0.820603	-0.964614
O	1.233621	-3.254913	-0.376443
O	-0.155122	-2.348016	-2.271177
O	0.549334	1.587061	2.579608
N	3.274004	-1.017999	0.105450
N	3.921537	-0.557774	1.183946
C	1.856151	0.322975	1.121992
C	2.036988	-0.523792	0.038457
C	3.090392	0.241096	1.814426
C	0.733042	1.183135	1.446075
C	-0.956209	-1.949528	0.202863
C	-0.229779	1.582733	0.373492
C	3.503995	0.949040	3.052487
C	3.957551	-1.910937	-0.801888
C	-2.219696	-1.648450	-0.283608
C	-0.707404	-2.058549	1.568867
C	-3.033473	-1.544323	1.992801
C	-3.251514	-1.460239	0.620555
C	-1.746952	-1.838795	2.450250
C	0.131220	2.095701	-0.871458
C	-1.586671	1.503108	0.674287
C	-4.142837	-1.319263	2.969978
C	-0.822369	2.474641	-1.802017
C	-2.558695	1.866536	-0.238779
C	-2.162245	2.341870	-1.477055
H	3.366947	2.026840	2.960467
H	2.923170	0.621541	3.914729
H	4.555713	0.757280	3.259461
H	3.996891	-2.920324	-0.399146
H	3.459649	-1.924149	-1.766646
H	4.970382	-1.543156	-0.942414
H	-2.412165	-1.565205	-1.344599
H	0.272089	-2.317048	1.948193
H	-4.242449	-1.236549	0.246503
H	-1.557999	-1.911700	3.514110
H	-1.891057	1.130484	1.643127
H	-4.304387	-2.203010	3.589330
H	-3.903315	-0.496745	3.646018
H	-5.080834	-1.083055	2.470397
H	-0.522275	2.878316	-2.759199
H	-3.605825	1.776506	0.013928

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	1.729993
Cl2	C28	1.726074
S3	O6	1.439093
S3	O4	1.669724
S3	O5	1.444394
S3	C14	1.746830
O4	C11	1.346016
O7	C13	1.217293
N8	C11	1.333768
N8	N9	1.339500
N8	C17	1.444935
N9	C12	1.313964
C10	C11	1.386998
C10	C12	1.417575
C10	C13	1.451302
C12	C16	1.484940
C13	C15	1.495706
C14	C19	1.392751
C14	C18	1.386976
C15	C24	1.392111
C15	C23	1.394043
C16	H31	1.088908
C16	H29	1.090368
C16	H30	1.089988
C17	H32	1.087479
C17	H33	1.085744
C17	H34	1.086663
C18	H35	1.081516
C18	C21	1.384768
C19	C22	1.380503
C19	H36	1.081719
C20	C22	1.396821
C20	C25	1.495398
C20	C21	1.392003
C21	H37	1.082545
C22	H38	1.082967
C23	C26	1.385232
C24	H39	1.081735
C24	C27	1.382245
C25	H42	1.088675
C25	H40	1.091194
C25	H41	1.091300
C26	C28	1.385098
C26	H43	1.081299
C27	H44	1.080947
C27	C28	1.384356

Solvation input


CPCM Dielectric	-0.03143358Eh
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	-2462.78024122	Eh
Nuclear Repulsion	3381.85604453	Eh
Electronic Energy	-5844.63628575	Eh
One Electron Energy	-10109.90216226	Eh
Two Electron Energy	4265.26587651	Eh
Potential Energy	-4918.61493437	Eh
Kinetic Energy	2455.83469315	Eh
Virial Ratio	2.00282818
Dispersion correction	-0.032254670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55128	-0.34584	-1.89712
y	-14.66725	14.31591	-0.35133
z	23.84940	-23.08056	0.76884
μ [Debye]			5.27912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.78024122	Eh
Final Single Point Energy	-2462.81249589
CPCM Dielectric	-0.03143358	Eh
Nuclear Repulsion	3381.85604453	Eh
Dispersion correction	-0.032254670	Eh

Report data

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