Pyrimidifen_CONF471_octanol

Title:	Pyrimidifen_CONF471_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345711
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_CONF471_octanol
Cl	1.129026	-0.586465	-2.726980
O	2.399052	1.757297	1.444522
O	-3.918035	0.779816	1.690162
N	3.177313	-0.250778	-0.540669
N	2.458746	-2.052601	0.694718
N	0.518588	-3.268399	0.111170
C	-1.398739	0.645381	0.144050
C	-0.677940	1.643113	-0.523841
C	0.616723	1.988462	-0.101051
C	-2.762366	0.185120	-0.303705
C	1.156861	1.368917	1.026958
C	-0.833194	0.058375	1.272512
C	-3.901047	0.991621	0.298585
C	0.420742	0.420359	1.726965
C	-1.235808	2.348369	-1.728236
C	1.413195	2.996008	-0.879544
C	3.354595	0.752184	1.743936
C	4.061013	0.227402	0.499411
C	-4.819625	1.601405	2.399893
C	2.320667	-1.270119	-0.377031
C	1.274962	-1.531235	-1.285104
C	0.364149	-2.525481	-0.991066
C	-0.821248	-2.795950	-1.870616
C	-4.309854	3.014711	2.610968
C	-1.838448	-3.758023	-1.283899
C	1.562731	-3.003716	0.869977
H	-2.896540	-0.865924	-0.032541
H	-2.858948	0.223768	-1.390021
H	-1.382863	-0.707593	1.806227
H	-4.853881	0.675064	-0.149222
H	-3.771479	2.053238	0.051343
H	0.818118	-0.044341	2.620144
H	-1.114059	3.429896	-1.648205
H	-0.720088	2.042799	-2.642719
H	-2.295901	2.162263	-1.879740
H	0.978388	3.996281	-0.810210
H	2.440527	3.071249	-0.532653
H	1.442664	2.742677	-1.941233
H	4.101623	1.216906	2.389879
H	2.911737	-0.070339	2.307400
H	4.753831	-0.557793	0.810044
H	4.660562	1.018835	0.051569
H	3.000509	0.383498	-1.302203
H	-4.968879	1.120257	3.369467
H	-5.799583	1.623436	1.904116
H	-0.459879	-3.175595	-2.831843
H	-1.307277	-1.844871	-2.103104
H	-5.003088	3.563861	3.250194
H	-3.335636	3.010373	3.102638
H	-4.217782	3.571885	1.677708
H	-2.680700	-3.860442	-1.968419
H	-1.420521	-4.750605	-1.121670
H	-2.229714	-3.402972	-0.330173
H	1.698820	-3.632465	1.743654

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	1.729998
O2	C17	1.418789
O2	C11	1.366835
O3	C19	1.411237
O3	C13	1.407706
N4	C18	1.446149
N4	C20	1.341520
N4	H43	1.006727
N5	C26	1.318400
N5	C20	1.334163
N6	C26	1.317604
N6	C22	1.338171
C7	C8	1.400392
C7	C12	1.392065
C7	C10	1.507250
C8	C9	1.405051
C8	C15	1.503054
C9	C16	1.501855
C9	C11	1.395704
C10	H27	1.093721
C10	H28	1.091286
C10	C13	1.519800
C11	C14	1.389836
C12	H29	1.083372
C12	C14	1.381997
C13	H31	1.097701
C13	H30	1.099378
C14	H32	1.082415
C15	H33	1.091297
C15	H34	1.093444
C15	H35	1.086916
C16	H38	1.091892
C16	H36	1.092891
C16	H37	1.086925
C17	C18	1.524226
C17	H39	1.091448
C17	H40	1.090944
C18	H42	1.089214
C18	H41	1.092255
C19	C24	1.517186
C19	H45	1.098452
C19	H44	1.092636
C20	C21	1.409353
C21	C22	1.380059
C22	C23	1.500642
C23	H47	1.093081
C23	C25	1.518064
C23	H46	1.094840
C24	H50	1.090823
C24	H49	1.091265
C24	H48	1.091214
C25	H53	1.090295
C25	H52	1.089128
C25	H51	1.090159
C26	H54	1.084969

Solvation input


CPCM Dielectric	-0.02744138Eh
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	-1554.03368098	Eh
Nuclear Repulsion	2748.24367553	Eh
Electronic Energy	-4302.27735651	Eh
One Electron Energy	-7589.50334475	Eh
Two Electron Energy	3287.22598824	Eh
Potential Energy	-3102.43691426	Eh
Kinetic Energy	1548.40323328	Eh
Virial Ratio	2.00363629
Dispersion correction	-0.035347708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.79798	24.84156	0.04358
y	13.30305	-12.13903	1.16403
z	7.79352	-8.81410	-1.02057
μ [Debye]			3.93644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03368098	Eh
Final Single Point Energy	-1554.06902869
CPCM Dielectric	-0.02744138	Eh
Nuclear Repulsion	2748.24367553	Eh
Dispersion correction	-0.035347708	Eh

Report data

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