Pyrimidifen_CONF85_octanol

Title:	Pyrimidifen_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345688
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_CONF85_octanol
Cl	0.188724	-1.844071	1.601159
O	3.141443	1.876583	-0.256570
O	-4.309525	0.778741	1.352339
N	2.869307	-0.934722	0.585638
N	2.335950	-1.156991	-1.645435
N	0.194154	-1.853088	-2.360360
C	-0.904429	2.117848	0.696248
C	-0.467362	2.158755	-0.634338
C	0.900437	2.065895	-0.938229
C	-2.359297	2.129619	1.085133
C	1.830069	1.932848	0.100250
C	0.048758	1.998262	1.700376
C	-2.966547	0.743464	0.931259
C	1.399616	1.909284	1.421517
C	-1.440209	2.277371	-1.773839
C	1.350805	2.124315	-2.370582
C	4.091499	1.223074	0.564089
C	4.129485	-0.279404	0.327165
C	-5.035792	-0.400193	1.080213
C	1.975534	-1.246214	-0.365242
C	0.666343	-1.679229	-0.056186
C	-0.206191	-1.964385	-1.084777
C	-1.605643	-2.445694	-0.860283
C	-4.636338	-1.590870	1.932303
C	-1.653877	-3.961309	-0.680052
C	1.437824	-1.467439	-2.559083
H	-2.931630	2.851612	0.498041
H	-2.447799	2.439874	2.129340
H	-0.272230	1.970748	2.735343
H	-2.377122	0.030667	1.522426
H	-2.900450	0.416671	-0.116930
H	2.094747	1.824211	2.245403
H	-1.153542	3.072496	-2.464291
H	-1.481909	1.355106	-2.359091
H	-2.453703	2.492270	-1.443548
H	2.388260	1.828382	-2.496960
H	0.748083	1.476052	-3.007420
H	1.252780	3.136053	-2.773947
H	5.063047	1.637982	0.290069
H	3.947206	1.444993	1.623937
H	4.891619	-0.703027	0.984901
H	4.431652	-0.492098	-0.695695
H	2.551467	-0.939137	1.542208
H	-4.953055	-0.661766	0.015902
H	-6.084444	-0.156335	1.265567
H	-2.200834	-2.161601	-1.728926
H	-2.049138	-1.956773	0.007435
H	-4.711085	-1.360459	2.996399
H	-5.306672	-2.426671	1.725257
H	-3.620519	-1.933595	1.728989
H	-1.244523	-4.475315	-1.550323
H	-1.089716	-4.281304	0.196262
H	-2.683925	-4.294570	-0.550749
H	1.762073	-1.387154	-3.591219

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	1.732653
O2	C17	1.415331
O2	C11	1.360216
O3	C13	1.407886
O3	C19	1.411170
N4	C20	1.341652
N4	C18	1.443710
N4	H43	1.008002
N5	C20	1.332950
N5	C26	1.318242
N6	C26	1.317168
N6	C22	1.341557
C7	C10	1.505992
C7	C8	1.401128
C7	C12	1.389654
C8	C15	1.502985
C8	C9	1.404225
C9	C11	1.400127
C9	C16	1.502624
C10	H27	1.092482
C10	H28	1.092913
C10	C13	1.521136
C11	C14	1.389817
C12	H29	1.083950
C12	C14	1.382207
C13	H30	1.097716
C13	H31	1.099938
C14	H32	1.081311
C15	H33	1.091387
C15	H34	1.093083
C15	H35	1.087402
C16	H36	1.086214
C16	H38	1.093584
C16	H37	1.090450
C17	H39	1.091394
C17	H40	1.092404
C17	C18	1.521518
C18	H41	1.092209
C18	H42	1.087560
C19	H45	1.092471
C19	H44	1.099101
C19	C24	1.517673
C20	C21	1.413152
C21	C22	1.378633
C22	C23	1.496837
C23	C25	1.527056
C23	H46	1.090643
C23	H47	1.090260
C24	H50	1.091185
C24	H48	1.091319
C24	H49	1.091228
C25	H51	1.090479
C25	H53	1.090312
C25	H52	1.090230
C26	H54	1.084845

Solvation input


CPCM Dielectric	-0.02899044Eh
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	-1554.03596081	Eh
Nuclear Repulsion	2750.64046093	Eh
Electronic Energy	-4304.67642174	Eh
One Electron Energy	-7593.53756080	Eh
Two Electron Energy	3288.86113906	Eh
Potential Energy	-3102.43221161	Eh
Kinetic Energy	1548.39625080	Eh
Virial Ratio	2.00364229
Dispersion correction	-0.035339501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.86711	20.72801	0.86090
y	2.08388	-2.71145	-0.62757
z	-3.82605	4.96223	1.13618
μ [Debye]			3.95892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03596081	Eh
Final Single Point Energy	-1554.07130031
CPCM Dielectric	-0.02899044	Eh
Nuclear Repulsion	2750.64046093	Eh
Dispersion correction	-0.035339501	Eh

Report data

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