Pyrimidifen_CONF571_octanol

Title:	Pyrimidifen_CONF571_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345698
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_CONF571_octanol
Cl	1.438671	-0.210543	-2.668030
O	2.750185	1.460967	1.810697
O	-3.887014	0.426678	1.240504
N	3.061411	-0.621660	-0.173724
N	1.585533	-2.092357	0.804709
N	-0.474879	-2.647702	-0.213697
C	-1.104100	1.523252	0.226602
C	-0.068219	2.251073	-0.379333
C	1.235213	2.211909	0.138833
C	-2.470772	1.466109	-0.417772
C	1.480029	1.481241	1.305060
C	-0.829132	0.837761	1.404693
C	-3.335779	0.276622	-0.047350
C	0.441391	0.827400	1.950767
C	-0.345178	3.042156	-1.627867
C	2.358367	2.914126	-0.571081
C	3.293878	0.202027	2.176771
C	3.911945	-0.529685	0.990861
C	-4.559612	-0.734486	1.675636
C	1.905489	-1.297557	-0.218193
C	1.017165	-1.195252	-1.308500
C	-0.178053	-1.883204	-1.271810
C	-1.176678	-1.789663	-2.388592
C	-5.100689	-0.509979	3.067418
C	-2.337314	-2.762508	-2.290022
C	0.423759	-2.713196	0.748728
H	-2.347827	1.419789	-1.502365
H	-3.030491	2.390318	-0.232922
H	-1.612289	0.304775	1.924839
H	-2.741343	-0.645956	-0.105760
H	-4.140933	0.179939	-0.789552
H	0.611199	0.296471	2.878598
H	0.352271	3.867707	-1.755280
H	-0.269271	2.418252	-2.522932
H	-1.345068	3.474228	-1.622670
H	3.330652	2.658552	-0.157797
H	2.377625	2.661271	-1.632032
H	2.262321	4.000622	-0.506896
H	4.081387	0.400170	2.906062
H	2.553683	-0.428662	2.669994
H	4.217550	-1.522880	1.327601
H	4.814358	-0.012726	0.666794
H	3.247354	0.032300	-0.916233
H	-3.875886	-1.595173	1.672062
H	-5.380117	-0.983241	0.987630
H	-0.658332	-1.934258	-3.339921
H	-1.553577	-0.761686	-2.422899
H	-5.812220	0.316559	3.093459
H	-5.619917	-1.405833	3.409179
H	-4.300431	-0.297708	3.778017
H	-2.995124	-2.631234	-3.149597
H	-1.997813	-3.798279	-2.289552
H	-2.932231	-2.607331	-1.391079
H	0.181859	-3.349179	1.593697

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	1.730792
O2	C17	1.419346
O2	C11	1.367251
O3	C13	1.408881
O3	C19	1.410684
N4	C20	1.339765
N4	H43	1.006756
N4	C18	1.445035
N5	C26	1.318444
N5	C20	1.334319
N6	C22	1.338718
N6	C26	1.318371
C7	C12	1.390469
C7	C10	1.512043
C7	C8	1.403542
C8	C9	1.403198
C8	C15	1.503780
C9	C11	1.397818
C9	C16	1.502851
C10	C13	1.516684
C10	H27	1.092521
C10	H28	1.096183
C11	C14	1.386800
C12	H29	1.080722
C12	C14	1.382944
C13	H31	1.099311
C13	H30	1.099052
C14	H32	1.082400
C15	H34	1.093691
C15	H35	1.089263
C15	H33	1.088211
C16	H37	1.090836
C16	H36	1.086950
C16	H38	1.092620
C17	H39	1.091465
C17	H40	1.090379
C17	C18	1.524399
C18	H42	1.089319
C18	H41	1.092348
C19	C24	1.510041
C19	H44	1.099216
C19	H45	1.099300
C20	C21	1.410090
C21	C22	1.379554
C22	C23	1.501068
C23	H47	1.095430
C23	H46	1.092985
C23	C25	1.517636
C24	H48	1.090926
C24	H50	1.091065
C24	H49	1.090391
C25	H53	1.089084
C25	H51	1.090328
C25	H52	1.089992
C26	H54	1.084879

Solvation input


CPCM Dielectric	-0.02619392Eh
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	-1554.03411722	Eh
Nuclear Repulsion	2771.25885214	Eh
Electronic Energy	-4325.29296936	Eh
One Electron Energy	-7635.14381262	Eh
Two Electron Energy	3309.85084326	Eh
Potential Energy	-3102.43393051	Eh
Kinetic Energy	1548.39981329	Eh
Virial Ratio	2.00363879
Dispersion correction	-0.036143082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.32096	24.01192	0.69097
y	3.00219	-3.16949	-0.16730
z	5.99537	-6.98388	-0.98852
μ [Debye]			3.09493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03411722	Eh
Final Single Point Energy	-1554.0702603
CPCM Dielectric	-0.02619392	Eh
Nuclear Repulsion	2771.25885214	Eh
Dispersion correction	-0.036143082	Eh

Report data

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