pyrazolynate_CONF4_octanol

Title:	pyrazolynate_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376833
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_CONF4_octanol
Cl	-0.672589	2.226503	2.188826
Cl	-3.877406	1.613344	-2.031464
S	0.617528	-2.413138	0.110552
O	1.232259	-1.207617	-0.872909
O	1.477439	-2.481620	1.268843
O	0.468043	-3.542610	-0.772228
O	2.012446	2.758420	0.848381
N	3.561549	-1.196434	-0.662446
N	4.564149	-0.393279	-0.285053
C	2.606459	0.691110	-0.053065
C	2.379243	-0.594805	-0.529786
C	4.020287	0.742489	0.085331
C	1.674137	1.768314	0.228782
C	-0.952984	-1.767085	0.522395
C	0.279034	1.670099	-0.299474
C	4.870669	1.865042	0.556165
C	3.845418	-2.542312	-1.101551
C	-1.984072	-1.851342	-0.409016
C	-1.154427	-1.240999	1.789946
C	-3.474402	-0.863878	1.220174
C	-3.235887	-1.393347	-0.049826
C	-2.421262	-0.797597	2.128137
C	-0.835291	1.925494	0.496765
C	0.073844	1.416349	-1.652179
C	-4.840199	-0.382010	1.594502
C	-2.116507	1.905869	-0.028103
C	-1.194770	1.407398	-2.204366
C	-2.279657	1.649245	-1.378846
H	4.700122	2.771403	-0.024988
H	4.669416	2.108098	1.599480
H	5.922183	1.595674	0.467242
H	3.074297	-2.888573	-1.784776
H	4.793067	-2.533804	-1.631799
H	3.915669	-3.223852	-0.255211
H	-1.823196	-2.266409	-1.395621
H	-0.348865	-1.179000	2.508968
H	-4.042609	-1.448316	-0.769604
H	-2.587451	-0.387581	3.115942
H	0.924554	1.241397	-2.298422
H	-5.482840	-1.220972	1.871388
H	-4.806596	0.298989	2.443926
H	-5.323341	0.130504	0.762649
H	-2.971090	2.092415	0.607428
H	-1.328898	1.215583	-3.259905

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	1.726311
Cl2	C28	1.726268
S3	O5	1.444221
S3	O4	1.672833
S3	O6	1.441303
S3	C14	1.747429
O4	C11	1.344933
O7	C13	1.216004
N8	N9	1.338914
N8	C11	1.333193
N8	C17	1.443878
N9	C12	1.312608
C10	C13	1.452250
C10	C12	1.421514
C10	C11	1.390132
C12	C16	1.484911
C13	C15	1.494996
C14	C18	1.392037
C14	C19	1.387095
C15	C24	1.391511
C15	C23	1.393177
C16	H31	1.089104
C16	H30	1.089993
C16	H29	1.090099
C17	H32	1.086886
C17	H33	1.085944
C17	H34	1.088909
C18	H35	1.082382
C18	C21	1.380514
C19	C22	1.384142
C19	H36	1.081558
C20	C25	1.495901
C20	C22	1.392083
C20	C21	1.396469
C21	H37	1.082544
C22	H38	1.082354
C23	C26	1.384697
C24	H39	1.082564
C24	C27	1.383608
C25	H41	1.089224
C25	H42	1.089989
C25	H40	1.092479
C26	C28	1.384551
C26	H43	1.081208
C27	H44	1.081178
C27	C28	1.384541

Solvation input


CPCM Dielectric	-0.03212217Eh
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	-2462.77978274	Eh
Nuclear Repulsion	3387.15823606	Eh
Electronic Energy	-5849.93801880	Eh
One Electron Energy	-10120.44847137	Eh
Two Electron Energy	4270.51045256	Eh
Potential Energy	-4918.60808011	Eh
Kinetic Energy	2455.82829737	Eh
Virial Ratio	2.00283061
Dispersion correction	-0.033448948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.60454	-7.95485	-2.35031
y	-8.75288	8.12019	-0.63269
z	1.16198	-2.14385	-0.98187
μ [Debye]			6.67111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.77978274	Eh
Final Single Point Energy	-2462.81323169
CPCM Dielectric	-0.03212217	Eh
Nuclear Repulsion	3387.15823606	Eh
Dispersion correction	-0.033448948	Eh

Report data

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