Pyrimidifen_CONF28_octanol

Title:	Pyrimidifen_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345743
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_CONF28_octanol
Cl	-0.237341	-1.530929	-2.228770
O	2.977141	1.791188	0.046005
O	-3.348998	0.119445	-0.389483
N	2.558172	-0.631655	-1.631097
N	2.602755	-1.479051	0.514579
N	0.710886	-2.510110	1.484082
C	-1.141263	1.982900	0.629041
C	-0.267855	1.652140	1.675646
C	1.114839	1.567694	1.452024
C	-2.626978	2.137718	0.822923
C	1.623663	1.809290	0.169016
C	-0.602251	2.185969	-0.635735
C	-3.400596	0.821872	0.828667
C	0.758406	2.101911	-0.878009
C	-0.775343	1.371119	3.062932
C	2.038297	1.252667	2.595520
C	3.613994	1.567243	-1.196452
C	3.801372	0.087430	-1.493006
C	-4.151744	0.656633	-1.418909
C	1.940876	-1.269667	-0.623912
C	0.613993	-1.732867	-0.735368
C	0.016028	-2.335002	0.353839
C	-1.407127	-2.806884	0.315628
C	-4.263169	-0.357153	-2.533699
C	-1.984780	-3.182770	1.668402
C	1.959439	-2.088088	1.489558
H	-3.024039	2.790089	0.040623
H	-2.848210	2.651271	1.761644
H	-1.260507	2.441069	-1.458418
H	-4.444128	1.019917	1.110472
H	-2.987910	0.149915	1.585855
H	1.120108	2.287111	-1.880220
H	-0.244670	1.958927	3.814055
H	-1.834613	1.583854	3.180960
H	-0.629561	0.320569	3.328373
H	2.124166	2.101935	3.279189
H	1.672491	0.412882	3.186909
H	3.042730	1.002586	2.266064
H	3.101918	2.065337	-2.023116
H	4.600105	2.028679	-1.116219
H	4.398641	-0.381529	-0.713750
H	4.361084	0.000075	-2.426260
H	2.009364	-0.424102	-2.450457
H	-3.729572	1.591410	-1.809285
H	-5.151581	0.898384	-1.032905
H	-1.467926	-3.662195	-0.365556
H	-2.023778	-2.031912	-0.142562
H	-4.886501	0.040229	-3.335314
H	-3.286779	-0.593133	-2.959119
H	-4.718849	-1.284952	-2.184424
H	-3.035483	-3.450330	1.554697
H	-1.472299	-4.033578	2.115271
H	-1.931569	-2.355418	2.376464
H	2.522746	-2.253481	2.401876

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	1.730837
O2	C11	1.359177
O2	C17	1.414013
O3	C19	1.411627
O3	C13	1.407109
N4	C18	1.442809
N4	H43	1.007779
N4	C20	1.342585
N5	C26	1.317333
N5	C20	1.333449
N6	C26	1.317959
N6	C22	1.338260
C7	C8	1.402721
C7	C10	1.506289
C7	C12	1.389759
C8	C9	1.403204
C8	C15	1.503689
C9	C11	1.401207
C9	C16	1.503197
C10	H28	1.092647
C10	C13	1.526423
C10	H27	1.093270
C11	C14	1.389445
C12	H29	1.084059
C12	C14	1.384612
C13	H30	1.098906
C13	H31	1.093238
C14	H32	1.081459
C15	H35	1.093328
C15	H34	1.086849
C15	H33	1.091475
C16	H37	1.090318
C16	H36	1.093633
C16	H38	1.086263
C17	H39	1.092563
C17	H40	1.091685
C17	C18	1.520823
C18	H41	1.088068
C18	H42	1.091729
C19	H45	1.098689
C19	H44	1.097466
C19	C24	1.510938
C20	C21	1.409821
C21	C22	1.380761
C22	C23	1.499834
C23	H47	1.091228
C23	C25	1.518213
C23	H46	1.095110
C24	H48	1.090432
C24	H50	1.091077
C24	H49	1.090874
C25	H53	1.090273
C25	H51	1.090181
C25	H52	1.089129
C26	H54	1.084893

Solvation input


CPCM Dielectric	-0.02979793Eh
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	-1554.03610022	Eh
Nuclear Repulsion	2778.04439871	Eh
Electronic Energy	-4332.08049893	Eh
One Electron Energy	-7649.93429014	Eh
Two Electron Energy	3317.85379121	Eh
Potential Energy	-3102.42964731	Eh
Kinetic Energy	1548.39354709	Eh
Virial Ratio	2.00364413
Dispersion correction	-0.035354309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.10077	18.76809	-0.33269
y	7.84539	-6.70703	1.13836
z	10.89322	-12.26755	-1.37433
μ [Debye]			4.61414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03610022	Eh
Final Single Point Energy	-1554.07145453
CPCM Dielectric	-0.02979793	Eh
Nuclear Repulsion	2778.04439871	Eh
Dispersion correction	-0.035354309	Eh

Report data

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