Pyrimidifen_CONF492_octanol

Title:	Pyrimidifen_CONF492_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345708
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_CONF492_octanol
Cl	-0.280735	-0.435760	-2.088822
O	3.258223	1.840643	0.794726
O	-4.384681	0.608565	0.838941
N	2.627691	-0.105864	-1.374992
N	2.812195	-2.131372	-0.303565
N	0.975740	-3.601897	-0.082564
C	-0.827854	1.486435	1.505405
C	-0.309961	2.579103	0.797525
C	1.066946	2.667763	0.536107
C	-2.300076	1.305166	1.766766
C	1.924116	1.669889	1.010468
C	0.054473	0.508909	1.954486
C	-3.011407	0.721937	0.555581
C	1.415387	0.591468	1.725044
C	-1.199838	3.672091	0.276108
C	1.603352	3.830805	-0.249659
C	4.073496	0.724312	0.481458
C	3.952821	0.309582	-0.977047
C	-5.124760	0.065010	-0.230854
C	2.060904	-1.251005	-0.968754
C	0.707638	-1.556585	-1.215445
C	0.189161	-2.746758	-0.745938
C	-1.251556	-3.113989	-0.951321
C	-6.584655	0.005556	0.153135
C	-1.649134	-4.467607	-0.391285
C	2.233105	-3.247800	0.091539
H	-2.775076	2.248332	2.047050
H	-2.432976	0.628532	2.614433
H	-0.331540	-0.339316	2.508271
H	-2.580288	-0.261315	0.316839
H	-2.849291	1.358188	-0.326638
H	2.063622	-0.183034	2.113503
H	-1.251843	3.658274	-0.815430
H	-2.219893	3.601172	0.645304
H	-0.825256	4.658229	0.556687
H	2.645336	3.699569	-0.528858
H	1.036971	3.983837	-1.169936
H	1.536092	4.763266	0.316675
H	5.100893	1.043994	0.663223
H	3.882121	-0.123398	1.141836
H	4.670322	-0.490922	-1.163649
H	4.230767	1.143525	-1.621295
H	2.031090	0.598782	-1.777021
H	-4.758353	-0.941139	-0.479978
H	-4.998724	0.677006	-1.135132
H	-1.473364	-3.076348	-2.022008
H	-1.873454	-2.331303	-0.504757
H	-6.981475	0.998439	0.369887
H	-7.166632	-0.412217	-0.668797
H	-6.743216	-0.626496	1.028075
H	-1.096107	-5.281070	-0.860414
H	-1.484687	-4.529823	0.683903
H	-2.709864	-4.640126	-0.574619
H	2.865359	-3.950321	0.624213

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	1.730872
O2	C17	1.417393
O2	C11	1.362183
O3	C19	1.409833
O3	C13	1.406779
N4	C18	1.444619
N4	C20	1.340755
N4	H43	1.007018
N5	C26	1.318281
N5	C20	1.334901
N6	C22	1.337922
N6	C26	1.317825
C7	C8	1.401153
C7	C10	1.506189
C7	C12	1.391306
C8	C9	1.404305
C8	C15	1.502791
C9	C11	1.398396
C9	C16	1.502607
C10	H28	1.092719
C10	H27	1.092587
C10	C13	1.520893
C11	C14	1.390114
C12	C14	1.382587
C12	H29	1.084052
C13	H31	1.099731
C13	H30	1.099839
C14	H32	1.082110
C15	H35	1.091561
C15	H33	1.092864
C15	H34	1.087128
C16	H37	1.091383
C16	H38	1.093042
C16	H36	1.086695
C17	H39	1.091229
C17	H40	1.091483
C17	C18	1.521118
C18	H41	1.091070
C18	H42	1.089849
C19	H45	1.099156
C19	H44	1.099387
C19	C24	1.510720
C20	C21	1.409101
C21	C22	1.380495
C22	C23	1.500902
C23	H46	1.094069
C23	H47	1.094885
C23	C25	1.517890
C24	H50	1.090941
C24	H49	1.090323
C24	H48	1.090992
C25	H52	1.089469
C25	H53	1.090194
C25	H51	1.089790
C26	H54	1.084907

Solvation input


CPCM Dielectric	-0.02627308Eh
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	-1554.03982753	Eh
Nuclear Repulsion	2671.07822739	Eh
Electronic Energy	-4225.11805493	Eh
One Electron Energy	-7434.07396188	Eh
Two Electron Energy	3208.95590695	Eh
Potential Energy	-3102.42943165	Eh
Kinetic Energy	1548.38960411	Eh
Virial Ratio	2.00364910
Dispersion correction	-0.031364361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.67488	22.93098	0.25610
y	6.56523	-5.91145	0.65377
z	5.27517	-6.58823	-1.31306
μ [Debye]			3.78476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03982753	Eh
Final Single Point Energy	-1554.0711919
CPCM Dielectric	-0.02627308	Eh
Nuclear Repulsion	2671.07822739	Eh
Dispersion correction	-0.031364361	Eh

Report data

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