Pyridalyl_CONF19_water

Title:	Pyridalyl_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352012
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H14Cl4F3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyridalyl_CONF19_water
Cl	-1.748261	3.749565	2.107841
Cl	-0.546816	1.268262	-2.515833
Cl	5.296597	0.892125	-1.226576
Cl	3.646437	-1.440581	-1.590204
F	0.842834	-3.443716	-0.900034
F	0.823822	-3.990672	1.183986
F	-0.612491	-4.842255	-0.171872
O	-1.978178	3.201097	-0.825561
O	-3.535365	0.435403	0.931356
O	1.558649	0.016082	1.954582
N	-2.567871	-1.118903	-0.453529
C	-3.926851	1.669408	-1.181132
C	-3.396850	3.018063	-0.691478
C	-4.475148	0.768072	-0.093161
C	-1.144569	2.387033	-0.141808
C	-0.919287	2.514842	1.230443
C	-0.381381	1.432272	-0.806199
C	-2.672868	-0.561887	0.737054
C	0.721214	0.770003	1.207984
C	-0.008197	1.728925	1.904633
C	0.546811	0.628316	-0.160628
C	-1.930517	-0.980025	1.847276
C	-0.899460	-2.585743	0.415947
C	-1.039182	-2.012518	1.679310
C	-1.688155	-2.098491	-0.611248
C	0.037579	-3.709819	0.140431
C	2.534710	-0.780242	1.303112
C	3.565369	0.073248	0.637662
C	4.091168	-0.136392	-0.558834
H	-4.766275	1.855837	-1.855377
H	-3.182255	1.147909	-1.781274
H	-3.707672	3.206092	0.338986
H	-3.810738	3.823630	-1.294525
H	-4.894539	-0.139200	-0.531014
H	-5.279115	1.278609	0.437628
H	0.142076	1.852596	2.968894
H	1.087034	-0.105031	-0.741361
H	-2.063494	-0.505579	2.809400
H	-0.462129	-2.359827	2.525429
H	-1.623598	-2.514904	-1.610457
H	2.075808	-1.493295	0.617610
H	3.003608	-1.357530	2.101015
H	3.928862	0.921865	1.206328

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	C16	1.726721
Cl2	C17	1.725432
Cl3	C29	1.719531
Cl4	C29	1.721168
F5	C26	1.342317
F6	C26	1.336437
F7	C26	1.342585
O8	C15	1.350971
O8	C13	1.436701
O9	C18	1.332757
O9	C14	1.429509
O10	C19	1.351704
O10	C27	1.418182
N11	C18	1.318628
N11	C25	1.326035
C12	H31	1.089291
C12	H30	1.092701
C12	C13	1.529553
C12	C14	1.515492
C13	H33	1.088075
C13	H32	1.092621
C14	H34	1.091213
C14	H35	1.090297
C15	C16	1.396481
C15	C17	1.391201
C16	C20	1.379233
C17	C21	1.387317
C18	C22	1.399470
C19	C20	1.391723
C19	C21	1.386936
C20	H36	1.081909
C21	H37	1.080227
C22	C24	1.374312
C22	H38	1.080955
C23	C26	1.489127
C23	C25	1.383685
C23	C24	1.394344
C24	H39	1.081449
C25	H40	1.084429
C27	H41	1.090389
C27	H42	1.090769
C27	C28	1.494499
C28	H43	1.084278
C28	C29	1.323637

Solvation input


CPCM Dielectric	-0.02661504Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3115.25624345	Eh
Nuclear Repulsion	3816.56119918	Eh
Electronic Energy	-6931.81744263	Eh
One Electron Energy	-11890.34411449	Eh
Two Electron Energy	4958.52667186	Eh
Potential Energy	-6222.96664984	Eh
Kinetic Energy	3107.71040639	Eh
Virial Ratio	2.00242810
Dispersion correction	-0.033609768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.36531	27.59807	-0.76724
y	10.69658	-11.04871	-0.35214
z	9.10193	-7.76336	1.33857
μ [Debye]			4.02249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25624345	Eh
Final Single Point Energy	-3115.28985322
CPCM Dielectric	-0.02661504	Eh
Nuclear Repulsion	3816.56119918	Eh
Dispersion correction	-0.033609768	Eh

Report data

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