Pyrimidifen_CONF233_octanol

Title:	Pyrimidifen_CONF233_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345764
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_CONF233_octanol
Cl	0.915243	-2.166437	-2.271333
O	2.582720	2.105559	0.142279
O	-5.084725	1.227259	-0.055389
N	3.171287	-0.436233	-1.306267
N	3.085587	-1.170412	0.877426
N	1.494969	-2.761006	1.600947
C	-1.382846	0.858695	-0.083996
C	-0.707125	0.915532	1.142505
C	0.635777	1.321724	1.197389
C	-2.832279	0.466835	-0.207893
C	1.297107	1.679478	0.016141
C	-0.692962	1.220527	-1.235132
C	-3.747093	1.647086	0.082372
C	0.626797	1.630768	-1.200204
C	-1.383213	0.533135	2.429557
C	1.340572	1.387820	2.522896
C	3.497048	1.995892	-0.932100
C	4.123114	0.613412	-1.031055
C	-6.039798	2.170640	0.378759
C	2.611411	-1.213835	-0.367514
C	1.538632	-2.086396	-0.657742
C	0.999007	-2.846694	0.357574
C	-0.173137	-3.757601	0.162594
C	-6.144353	3.401565	-0.502018
C	-1.492711	-2.998461	0.285904
C	2.507926	-1.938556	1.780094
H	-3.084249	-0.363924	0.454709
H	-3.021611	0.116830	-1.225919
H	-1.201891	1.183717	-2.191476
H	-3.507254	2.465274	-0.609306
H	-3.564294	2.028519	1.097898
H	1.109355	1.907201	-2.127647
H	-2.430778	0.274540	2.300517
H	-0.895008	-0.327806	2.893153
H	-1.341769	1.343745	3.160093
H	0.965645	2.217351	3.128596
H	1.181061	0.480517	3.106520
H	2.413688	1.522145	2.421605
H	3.052153	2.288336	-1.886245
H	4.290588	2.715765	-0.724454
H	4.656669	0.375613	-0.113335
H	4.860180	0.638063	-1.836406
H	2.749843	-0.432370	-2.221693
H	-5.833441	2.473761	1.414784
H	-6.997687	1.645568	0.386824
H	-0.125481	-4.532955	0.927904
H	-0.121286	-4.256741	-0.805861
H	-6.975645	4.021946	-0.163368
H	-5.246033	4.019241	-0.469029
H	-6.334856	3.129745	-1.541725
H	-2.336003	-3.682166	0.186341
H	-1.574544	-2.509435	1.257451
H	-1.589987	-2.236331	-0.486965
H	2.914660	-1.880779	2.784133

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	1.731674
O2	C11	1.360241
O2	C17	1.415031
O3	C13	1.408720
O3	C19	1.410892
N4	C18	1.443423
N4	C20	1.341411
N4	H43	1.007787
N5	C26	1.318540
N5	C20	1.332893
N6	C26	1.317042
N6	C22	1.341379
C7	C10	1.506573
C7	C8	1.401476
C7	C12	1.389956
C8	C15	1.503272
C8	C9	1.404062
C9	C11	1.400247
C9	C16	1.502689
C10	H28	1.093036
C10	H27	1.092104
C10	C13	1.521227
C11	C14	1.389670
C12	H29	1.083955
C12	C14	1.382491
C13	H31	1.100091
C13	H30	1.097895
C14	H32	1.081401
C15	H34	1.092925
C15	H33	1.086699
C15	H35	1.092011
C16	H38	1.086223
C16	H36	1.093419
C16	H37	1.090532
C17	C18	1.520856
C17	H40	1.091348
C17	H39	1.092633
C18	H42	1.092000
C18	H41	1.087860
C19	H44	1.099006
C19	H45	1.092390
C19	C24	1.517194
C20	C21	1.412958
C21	C22	1.378447
C22	C23	1.497228
C23	H46	1.090479
C23	C25	1.527342
C23	H47	1.090749
C24	H49	1.090684
C24	H48	1.091147
C24	H50	1.091407
C25	H52	1.090755
C25	H53	1.089785
C25	H51	1.090187
C26	H54	1.084834

Solvation input


CPCM Dielectric	-0.02909287Eh
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	-1554.03671751	Eh
Nuclear Repulsion	2689.96717111	Eh
Electronic Energy	-4244.00388861	Eh
One Electron Energy	-7472.75891851	Eh
Two Electron Energy	3228.75502990	Eh
Potential Energy	-3102.43178652	Eh
Kinetic Energy	1548.39506901	Eh
Virial Ratio	2.00364355
Dispersion correction	-0.033897364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.98987	28.41414	0.42427
y	17.30488	-16.15524	1.14964
z	11.86252	-13.06345	-1.20094
μ [Debye]			4.36118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03671751	Eh
Final Single Point Energy	-1554.07061487
CPCM Dielectric	-0.02909287	Eh
Nuclear Repulsion	2689.96717111	Eh
Dispersion correction	-0.033897364	Eh

Report data

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