pyrazolynate_CONF1_octanol

Title:	pyrazolynate_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376839
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_CONF1_octanol
Cl	1.142397	2.025520	2.062191
Cl	-4.099994	1.962453	1.025313
S	0.481551	-2.325369	0.257738
O	1.136770	-0.879370	0.783528
O	0.403148	-3.121474	1.457202
O	1.272642	-2.746539	-0.875292
O	1.813583	2.495249	-1.893896
N	3.450610	-1.014290	0.414946
N	4.430128	-0.365124	-0.230670
C	2.473247	0.682966	-0.586609
C	2.269620	-0.429776	0.217005
C	3.871139	0.655521	-0.837859
C	1.528212	1.685256	-1.030776
C	-1.121510	-1.849899	-0.244811
C	0.148279	1.719914	-0.450803
C	4.693505	1.596638	-1.639058
C	3.760158	-2.205226	1.171722
C	-2.124741	-1.743591	0.714218
C	-1.386431	-1.680634	-1.596303
C	-3.712478	-1.293644	-1.053924
C	-3.410707	-1.462097	0.298960
C	-2.685498	-1.404303	-1.987161
C	-0.132796	1.868156	0.903614
C	-0.920629	1.687810	-1.340901
C	-5.113476	-0.987792	-1.477129
C	-1.435057	1.945838	1.369072
C	-2.230481	1.758795	-0.903829
C	-2.472314	1.880501	0.453451
H	4.590213	2.622394	-1.284545
H	5.744227	1.317822	-1.573970
H	4.404008	1.586702	-2.689943
H	4.754002	-2.087286	1.593386
H	3.054976	-2.329134	1.989202
H	3.744849	-3.089751	0.537129
H	-1.918139	-1.885443	1.766660
H	-0.606341	-1.765953	-2.340641
H	-4.196176	-1.379474	1.039474
H	-2.899944	-1.272350	-3.040080
H	-0.725639	1.588274	-2.400910
H	-5.790838	-1.799040	-1.204565
H	-5.481378	-0.088254	-0.981122
H	-5.188122	-0.836037	-2.552661
H	-1.633648	2.067053	2.425066
H	-3.044716	1.723493	-1.614019

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	1.730081
Cl2	C28	1.727161
S3	O4	1.672328
S3	O6	1.444634
S3	O5	1.441750
S3	C14	1.745976
O4	C11	1.344036
O7	C13	1.217580
N8	N9	1.340780
N8	C11	1.332507
N8	C17	1.444596
N9	C12	1.312579
C10	C13	1.447398
C10	C12	1.420557
C10	C11	1.387607
C12	C16	1.484556
C13	C15	1.497259
C14	C18	1.391945
C14	C19	1.387575
C15	C23	1.391195
C15	C24	1.391355
C16	H29	1.090195
C16	H30	1.089032
C16	H31	1.090076
C17	H32	1.086019
C17	H33	1.086696
C17	H34	1.088727
C18	H35	1.081869
C18	C21	1.380357
C19	C22	1.384451
C19	H36	1.081600
C20	C25	1.495140
C20	C21	1.396330
C20	C22	1.392072
C21	H37	1.082658
C22	H38	1.082607
C23	C26	1.385124
C24	C27	1.382672
C24	H39	1.082381
C25	H41	1.091120
C25	H42	1.088747
C25	H40	1.091437
C26	H43	1.081321
C26	C28	1.385111
C27	C28	1.384018
C27	H44	1.081016

Solvation input


CPCM Dielectric	-0.03157788Eh
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	-2462.77901494	Eh
Nuclear Repulsion	3391.42328061	Eh
Electronic Energy	-5854.20229555	Eh
One Electron Energy	-10129.03967310	Eh
Two Electron Energy	4274.83737755	Eh
Potential Energy	-4918.62383982	Eh
Kinetic Energy	2455.84482488	Eh
Virial Ratio	2.00282355
Dispersion correction	-0.033125893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62490	-2.26678	-2.89168
y	-10.71746	10.07862	-0.63885
z	-13.99457	13.91602	-0.07855
μ [Debye]			7.52995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.77901494	Eh
Final Single Point Energy	-2462.81214083
CPCM Dielectric	-0.03157788	Eh
Nuclear Repulsion	3391.42328061	Eh
Dispersion correction	-0.033125893	Eh

Report data

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