Pyrimidifen_CONF406_octanol

Title:	Pyrimidifen_CONF406_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345729
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_CONF406_octanol
Cl	0.125843	-1.773634	1.268007
O	3.212489	2.092038	0.043981
O	-4.432744	0.888951	0.595099
N	2.765557	-0.822862	0.203088
N	2.308895	-1.307473	-1.993448
N	0.220048	-2.171449	-2.676855
C	-0.948667	2.138083	0.177696
C	-0.189804	2.254407	1.349719
C	1.212440	2.205831	1.295908
C	-2.454730	2.139308	0.179267
C	1.848985	2.064674	0.059589
C	-0.280305	1.989623	-1.033384
C	-3.026986	0.792020	0.596169
C	1.100118	1.962328	-1.106524
C	-0.840608	2.400097	2.696687
C	2.011621	2.291011	2.565014
C	3.915135	1.167100	-0.769124
C	4.030869	-0.202099	-0.115482
C	-5.102919	-0.183746	1.219202
C	1.914370	-1.286348	-0.720549
C	0.619971	-1.750338	-0.392687
C	-0.210817	-2.176141	-1.405336
C	-1.596877	-2.694160	-1.184715
C	-5.067298	-1.482388	0.435682
C	-1.645146	-4.216725	-1.279363
C	1.447664	-1.751672	-2.890228
H	-2.812530	2.375818	-0.825840
H	-2.848870	2.917670	0.837587
H	-0.854365	1.905371	-1.948960
H	-2.660872	0.513021	1.594185
H	-2.674258	0.018251	-0.098563
H	1.577769	1.871149	-2.073406
H	-1.909653	2.587005	2.633750
H	-0.706602	1.499639	3.301464
H	-0.404263	3.223745	3.264283
H	3.066982	2.086498	2.405856
H	1.941496	3.282448	3.019402
H	1.649857	1.579975	3.310038
H	3.477377	1.083282	-1.765009
H	4.919856	1.573804	-0.894271
H	4.583862	-0.118542	0.819257
H	4.614073	-0.846255	-0.775917
H	2.431164	-0.717832	1.146708
H	-6.139294	0.140039	1.339331
H	-4.701570	-0.349759	2.228596
H	-2.241085	-2.262322	-1.952383
H	-1.987914	-2.372972	-0.221241
H	-5.703355	-2.221724	0.924922
H	-5.439588	-1.343544	-0.580822
H	-4.064817	-1.907079	0.377318
H	-2.667175	-4.570451	-1.146399
H	-1.295299	-4.563348	-2.251661
H	-1.028994	-4.684392	-0.511157
H	1.794009	-1.762076	-3.918224

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	1.732804
O2	C17	1.417872
O2	C11	1.363868
O3	C13	1.409096
O3	C19	1.410432
N4	C20	1.338822
N4	C18	1.444939
N4	H43	1.006612
N5	C20	1.332805
N5	C26	1.320320
N6	C26	1.314831
N6	C22	1.342545
C7	C12	1.391209
C7	C10	1.506064
C7	C8	1.401086
C8	C9	1.404117
C8	C15	1.503028
C9	C16	1.502190
C9	C11	1.397712
C10	H28	1.092968
C10	H27	1.092794
C10	C13	1.521995
C11	C14	1.389639
C12	C14	1.382629
C12	H29	1.083939
C13	H31	1.098084
C13	H30	1.099052
C14	H32	1.082278
C15	H35	1.091310
C15	H34	1.092949
C15	H33	1.087085
C16	H37	1.092856
C16	H36	1.086712
C16	H38	1.091561
C17	H39	1.091075
C17	H40	1.091116
C17	C18	1.521627
C18	H41	1.089275
C18	H42	1.091439
C19	H45	1.098871
C19	C24	1.517117
C19	H44	1.092401
C20	C21	1.413594
C21	C22	1.377307
C22	C23	1.496055
C23	C25	1.526267
C23	H46	1.091239
C23	H47	1.088280
C24	H48	1.091120
C24	H50	1.090292
C24	H49	1.091402
C25	H53	1.090182
C25	H52	1.089910
C25	H51	1.089654
C26	H54	1.084822

Solvation input


CPCM Dielectric	-0.02684149Eh
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	-1554.03726253	Eh
Nuclear Repulsion	2710.82371024	Eh
Electronic Energy	-4264.86097277	Eh
One Electron Energy	-7513.55146042	Eh
Two Electron Energy	3248.69048764	Eh
Potential Energy	-3102.44280930	Eh
Kinetic Energy	1548.40554677	Eh
Virial Ratio	2.00363711
Dispersion correction	-0.033439327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.97787	19.67438	0.69651
y	1.96719	-2.61200	-0.64482
z	6.20809	-4.85569	1.35241
μ [Debye]			4.19968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03726253	Eh
Final Single Point Energy	-1554.07070186
CPCM Dielectric	-0.02684149	Eh
Nuclear Repulsion	2710.82371024	Eh
Dispersion correction	-0.033439327	Eh

Report data

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