Pyrimidifen_CONF198_octanol

Title:	Pyrimidifen_CONF198_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345772
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H28ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Pyrimidifen_CONF198_octanol
Cl	0.518038	-2.067858	1.658937
O	3.075143	2.002861	-0.186681
O	-4.388402	0.161586	0.876920
N	3.072053	-0.852386	0.646705
N	2.544254	-1.078212	-1.587132
N	0.482740	-1.990251	-2.296139
C	-1.019986	1.826655	0.542085
C	-0.516724	1.923210	-0.762917
C	0.868141	1.968193	-0.990373
C	-2.490843	1.737696	0.852854
C	1.748550	1.910077	0.096874
C	-0.114822	1.770741	1.596027
C	-3.003474	0.308103	0.675996
C	1.251605	1.811748	1.391433
C	-1.432543	1.959748	-1.954317
C	1.391442	2.100188	-2.392992
C	4.047011	1.427680	0.667575
C	4.251789	-0.055646	0.404838
C	-4.807064	0.287471	2.220394
C	2.208834	-1.236909	-0.306003
C	0.960240	-1.817602	0.002759
C	0.111765	-2.180517	-1.023968
C	-1.229084	-2.804241	-0.765828
C	-6.238948	-0.182425	2.334984
C	-2.145151	-2.858437	-1.976008
C	1.673373	-1.462057	-2.497783
H	-3.077754	2.414203	0.226773
H	-2.648736	2.061056	1.884637
H	-0.487451	1.696243	2.611318
H	-2.441075	-0.357684	1.347361
H	-2.806974	-0.028550	-0.345878
H	1.907769	1.773835	2.250327
H	-1.184356	2.782239	-2.627763
H	-1.353400	1.040310	-2.540941
H	-2.478887	2.075665	-1.680636
H	0.866000	1.438377	-3.081798
H	1.254982	3.117311	-2.771487
H	2.450488	1.869670	-2.468413
H	4.982246	1.946732	0.450355
H	3.828955	1.606664	1.723182
H	5.051693	-0.403344	1.062237
H	4.582641	-0.216109	-0.618822
H	2.764814	-0.918063	1.604334
H	-4.732022	1.326479	2.565013
H	-4.161919	-0.311209	2.878666
H	-1.724737	-2.267387	0.045400
H	-1.064024	-3.816169	-0.380543
H	-6.340321	-1.231802	2.054377
H	-6.580416	-0.077937	3.365476
H	-6.905842	0.407770	1.704224
H	-2.338460	-1.865446	-2.383432
H	-1.734882	-3.471004	-2.777469
H	-3.104721	-3.288734	-1.687725
H	1.972390	-1.321934	-3.531259

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	C21	1.732367
O2	C17	1.416020
O2	C11	1.359728
O3	C13	1.407076
O3	C19	1.412815
N4	C20	1.341886
N4	C18	1.443978
N4	H43	1.007850
N5	C20	1.333785
N5	C26	1.317215
N6	C26	1.318050
N6	C22	1.338747
C7	C10	1.505959
C7	C8	1.402008
C7	C12	1.390411
C8	C15	1.503161
C8	C9	1.404141
C9	C11	1.400216
C9	C16	1.502866
C10	C13	1.528988
C10	H28	1.092734
C10	H27	1.092751
C11	C14	1.390146
C12	H29	1.084075
C12	C14	1.382267
C13	H31	1.093697
C13	H30	1.100135
C14	H32	1.081521
C15	H34	1.093507
C15	H35	1.087738
C15	H33	1.091612
C16	H38	1.086465
C16	H37	1.093809
C16	H36	1.090200
C17	H39	1.091450
C17	H40	1.092653
C17	C18	1.520270
C18	H41	1.092206
C18	H42	1.087700
C19	H44	1.097238
C19	H45	1.099069
C19	C24	1.511365
C20	C21	1.411214
C21	C22	1.380502
C22	C23	1.501181
C23	H47	1.095303
C23	C25	1.518766
C23	H46	1.091776
C24	H49	1.090611
C24	H48	1.090967
C24	H50	1.091300
C25	H52	1.088990
C25	H51	1.090593
C25	H53	1.090430
C26	H54	1.084951

Solvation input


CPCM Dielectric	-0.02893484Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1554.03626357	Eh
Nuclear Repulsion	2724.24171697	Eh
Electronic Energy	-4278.27798054	Eh
One Electron Energy	-7541.06404532	Eh
Two Electron Energy	3262.78606478	Eh
Potential Energy	-3102.41446448	Eh
Kinetic Energy	1548.37820091	Eh
Virial Ratio	2.00365419
Dispersion correction	-0.034156273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.81962	25.78204	0.96242
y	9.07783	-8.91890	0.15893
z	-3.33745	5.29601	1.95856
μ [Debye]			5.56152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03626357	Eh
Final Single Point Energy	-1554.07041984
CPCM Dielectric	-0.02893484	Eh
Nuclear Repulsion	2724.24171697	Eh
Dispersion correction	-0.034156273	Eh

Report data

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