Pyrimidifen_CONF167_octanol

Title:	Pyrimidifen_CONF167_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345782
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_CONF167_octanol
Cl	-0.152255	0.067626	-2.382722
O	3.113923	1.474946	1.403502
O	-2.982418	-0.074116	0.506015
N	2.441380	-0.294468	-0.894213
N	1.853029	-2.286923	0.081802
N	-0.224040	-3.329112	-0.348077
C	-1.010569	2.035960	1.369846
C	-0.190061	2.746478	0.484183
C	1.200670	2.545194	0.486706
C	-2.508280	2.176413	1.384733
C	1.756807	1.627827	1.379627
C	-0.419033	1.130404	2.246237
C	-3.195623	1.306831	0.333264
C	0.947540	0.924707	2.263061
C	-0.756149	3.713402	-0.516993
C	2.062789	3.296656	-0.485928
C	3.637842	0.165547	1.242260
C	3.717524	-0.248218	-0.217223
C	-3.714426	-0.645606	1.570069
C	1.537956	-1.265227	-0.716104
C	0.274982	-1.255052	-1.349988
C	-0.580648	-2.316871	-1.154254
C	-1.899017	-2.444117	-1.851998
C	-3.536382	-2.145450	1.553574
C	-1.736355	-3.067939	-3.236502
C	0.961471	-3.249901	0.218824
H	-2.818706	3.208991	1.213621
H	-2.886463	1.924113	2.378375
H	-1.041656	0.584398	2.945639
H	-2.810006	1.554265	-0.659216
H	-4.271249	1.531908	0.325455
H	1.378268	0.227380	2.971050
H	-0.266086	4.686766	-0.457620
H	-0.609107	3.352925	-1.537945
H	-1.821722	3.885612	-0.392575
H	1.992806	4.376048	-0.333164
H	3.113107	3.030047	-0.405625
H	1.753990	3.110716	-1.517484
H	4.649074	0.184854	1.652396
H	3.068786	-0.569064	1.816521
H	4.207893	-1.222288	-0.269392
H	4.344648	0.452999	-0.767508
H	2.189963	0.496829	-1.462380
H	-4.779655	-0.393177	1.474182
H	-3.384217	-0.250128	2.538680
H	-2.392679	-1.476722	-1.936200
H	-2.539488	-3.081423	-1.242916
H	-2.487751	-2.427639	1.659235
H	-4.083054	-2.587107	2.387579
H	-3.922147	-2.586835	0.633962
H	-2.709216	-3.189131	-3.712989
H	-1.121941	-2.449162	-3.890316
H	-1.273476	-4.052912	-3.173478
H	1.241440	-4.067286	0.875152

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	1.731632
O2	C11	1.365909
O2	C17	1.419513
O3	C13	1.407947
O3	C19	1.412320
N4	C18	1.445337
N4	C20	1.338010
N4	H43	1.006069
N5	C26	1.319461
N5	C20	1.334087
N6	C26	1.316468
N6	C22	1.342283
C7	C12	1.392123
C7	C10	1.504356
C7	C8	1.400881
C8	C9	1.405224
C8	C15	1.502581
C9	C11	1.395764
C9	C16	1.501320
C10	H28	1.092704
C10	H27	1.091724
C10	C13	1.527809
C11	C14	1.389153
C12	C14	1.382069
C12	H29	1.083949
C13	H31	1.098950
C13	H30	1.093133
C14	H32	1.083070
C15	H35	1.086546
C15	H34	1.092661
C15	H33	1.091386
C16	H36	1.092393
C16	H38	1.092721
C16	H37	1.086599
C17	C18	1.519092
C17	H40	1.092362
C17	H39	1.091409
C18	H41	1.091786
C18	H42	1.089864
C19	H44	1.098921
C19	C24	1.510465
C19	H45	1.097109
C20	C21	1.413158
C21	C22	1.377634
C22	C23	1.497042
C23	H47	1.089653
C23	C25	1.527241
C23	H46	1.089332
C24	H48	1.091065
C24	H50	1.090560
C24	H49	1.090631
C25	H52	1.089891
C25	H53	1.090138
C25	H51	1.090039
C26	H54	1.085020

Solvation input


CPCM Dielectric	-0.02888977Eh
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	-1554.03791082	Eh
Nuclear Repulsion	2763.00183496	Eh
Electronic Energy	-4317.03974578	Eh
One Electron Energy	-7619.37507743	Eh
Two Electron Energy	3302.33533166	Eh
Potential Energy	-3102.44320615	Eh
Kinetic Energy	1548.40529533	Eh
Virial Ratio	2.00363769
Dispersion correction	-0.034787001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.64320	15.49689	-0.14631
y	3.44408	-2.36996	1.07413
z	4.85637	-5.25607	-0.39970
μ [Debye]			2.93676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03791082	Eh
Final Single Point Energy	-1554.07269782
CPCM Dielectric	-0.02888977	Eh
Nuclear Repulsion	2763.00183496	Eh
Dispersion correction	-0.034787001	Eh

Report data

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