Pyrimidifen_CONF280_octanol

Title:	Pyrimidifen_CONF280_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345742
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_CONF280_octanol
Cl	-0.474151	-0.435088	-1.988733
O	3.297777	1.912941	0.631990
O	-4.265353	0.521405	1.267833
N	2.445788	-0.165227	-1.314086
N	2.548114	-2.066335	-0.030566
N	0.656344	-3.431721	0.343478
C	-0.741371	1.661338	1.603045
C	-0.295712	2.558697	0.623920
C	1.065224	2.618114	0.281773
C	-2.196665	1.495965	1.954877
C	1.974953	1.789358	0.942746
C	0.193547	0.847518	2.235568
C	-2.900201	0.613930	0.934394
C	1.539099	0.908371	1.925033
C	-1.248476	3.454595	-0.115380
C	1.520046	3.548582	-0.805586
C	4.048439	0.738077	0.372691
C	3.815708	0.196081	-1.028868
C	-4.969361	-0.475959	0.560166
C	1.831410	-1.228389	-0.780807
C	0.460504	-1.497769	-0.990193
C	-0.097517	-2.615498	-0.409231
C	-1.523724	-3.020466	-0.614805
C	-5.119043	-0.203750	-0.925146
C	-1.672308	-3.875731	-1.872067
C	1.925477	-3.110901	0.481606
H	-2.705537	2.460614	2.020528
H	-2.279525	1.034173	2.941517
H	-0.138145	0.151622	2.997567
H	-2.432762	-0.381778	0.935749
H	-2.762689	1.026931	-0.072958
H	2.237504	0.274431	2.456301
H	-1.328332	3.167539	-1.167021
H	-2.254296	3.439055	0.297070
H	-0.912411	4.493214	-0.101173
H	0.940420	3.402285	-1.719479
H	1.391267	4.595807	-0.520783
H	2.567770	3.412032	-1.059558
H	5.098266	1.022802	0.460557
H	3.861887	-0.036721	1.118781
H	4.470407	-0.665569	-1.172373
H	4.105559	0.942350	-1.768254
H	1.884994	0.513275	-1.802964
H	-5.957907	-0.529659	1.021805
H	-4.493949	-1.455698	0.709678
H	-2.174899	-2.147929	-0.680169
H	-1.840496	-3.594633	0.256547
H	-4.167495	-0.236576	-1.457751
H	-5.763903	-0.963612	-1.369639
H	-5.578297	0.769362	-1.107653
H	-1.048117	-4.768240	-1.818287
H	-2.706368	-4.199660	-1.992271
H	-1.390952	-3.323119	-2.768928
H	2.532940	-3.779212	1.082655

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	1.732037
O2	C17	1.418110
O2	C11	1.364443
O3	C13	1.408326
O3	C19	1.411083
N4	H43	1.006904
N4	C18	1.445190
N4	C20	1.338716
N5	C26	1.319513
N5	C20	1.333672
N6	C26	1.316322
N6	C22	1.342050
C7	C8	1.400911
C7	C10	1.506325
C7	C12	1.391567
C8	C9	1.404543
C8	C15	1.502317
C9	C16	1.501660
C9	C11	1.396900
C10	H28	1.092509
C10	C13	1.521294
C10	H27	1.092615
C11	C14	1.389602
C12	C14	1.382261
C12	H29	1.083943
C13	H31	1.097378
C13	H30	1.099971
C14	H32	1.082541
C15	H34	1.087212
C15	H33	1.093036
C15	H35	1.091728
C16	H38	1.086680
C16	H36	1.092048
C16	H37	1.092876
C17	H39	1.091295
C17	H40	1.091679
C17	C18	1.520622
C18	H41	1.091634
C18	H42	1.089781
C19	H44	1.092345
C19	H45	1.099208
C19	C24	1.517450
C20	C21	1.412725
C21	C22	1.377760
C22	C23	1.496772
C23	H46	1.090698
C23	H47	1.090535
C23	C25	1.527830
C24	H48	1.090958
C24	H50	1.091407
C24	H49	1.091242
C25	H53	1.090367
C25	H52	1.090256
C25	H51	1.090449
C26	H54	1.084855

Solvation input


CPCM Dielectric	-0.02691465Eh
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	-1554.03757554	Eh
Nuclear Repulsion	2720.10271029	Eh
Electronic Energy	-4274.14028582	Eh
One Electron Energy	-7531.93496868	Eh
Two Electron Energy	3257.79468286	Eh
Potential Energy	-3102.43417238	Eh
Kinetic Energy	1548.39659685	Eh
Virial Ratio	2.00364311
Dispersion correction	-0.033777809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.71381	19.01875	0.30494
y	4.81170	-4.53892	0.27277
z	-0.93302	-0.55060	-1.48362
μ [Debye]			3.91183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03757554	Eh
Final Single Point Energy	-1554.07135335
CPCM Dielectric	-0.02691465	Eh
Nuclear Repulsion	2720.10271029	Eh
Dispersion correction	-0.033777809	Eh

Report data

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