Pyrimidifen_CONF427_water

Title:	Pyrimidifen_CONF427_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345584
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_CONF427_water
Cl	1.226177	-0.461250	-2.711616
O	2.480193	1.730724	1.506632
O	-3.835519	0.963701	1.756655
N	3.289227	-0.232921	-0.531737
N	2.526577	-2.051109	0.662883
N	0.546761	-3.198620	0.054580
C	-1.326207	0.603283	0.238080
C	-0.608522	1.589940	-0.449160
C	0.687734	1.941513	-0.037328
C	-2.701823	0.158566	-0.184044
C	1.234502	1.333428	1.093555
C	-0.750814	0.022502	1.364587
C	-3.811547	1.051578	0.347905
C	0.508207	0.385783	1.804540
C	-1.171630	2.274046	-1.663011
C	1.475699	2.943550	-0.830774
C	3.442369	0.723125	1.786235
C	4.154856	0.224167	0.535930
C	-4.525992	2.018808	2.395652
C	2.399237	-1.229580	-0.381582
C	1.348159	-1.443249	-1.293664
C	0.412239	-2.422746	-1.028288
C	-0.768470	-2.640242	-1.927570
C	-6.018810	2.041982	2.126897
C	-1.817628	-3.596723	-1.391037
C	1.600191	-2.976816	0.816122
H	-2.874519	-0.863779	0.163852
H	-2.792055	0.119243	-1.271289
H	-1.297460	-0.738477	1.908568
H	-4.768744	0.736773	-0.085423
H	-3.643082	2.090314	0.031351
H	0.915772	-0.075002	2.695131
H	-0.648464	1.959927	-2.569817
H	-2.228455	2.072941	-1.815975
H	-1.059222	3.357297	-1.597620
H	1.054288	3.947823	-0.742855
H	2.513702	3.001109	-0.513641
H	1.470655	2.694584	-1.893251
H	4.188200	1.178693	2.439189
H	3.000679	-0.108218	2.336349
H	4.843381	-0.566356	0.837535
H	4.762323	1.021816	0.112647
H	3.079365	0.453875	-1.238617
H	-4.085171	2.984274	2.112502
H	-4.347912	1.887411	3.465245
H	-0.400720	-2.995497	-2.895451
H	-1.230310	-1.671640	-2.136000
H	-6.484880	2.813326	2.742043
H	-6.251454	2.271626	1.085943
H	-6.484376	1.087883	2.379482
H	-2.234764	-3.251498	-0.444920
H	-2.638349	-3.671141	-2.103951
H	-1.422439	-4.599354	-1.236992
H	1.718935	-3.628683	1.674616

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	1.729101
O2	C17	1.420991
O2	C11	1.371212
O3	C19	1.413620
O3	C13	1.411692
N4	C18	1.448501
N4	C20	1.344603
N4	H43	1.007676
N5	C26	1.318562
N5	C20	1.334928
N6	C26	1.318658
N6	C22	1.338910
C7	C8	1.400308
C7	C12	1.391906
C7	C10	1.506081
C8	C9	1.404809
C8	C15	1.502839
C9	C16	1.501507
C9	C11	1.395571
C10	H27	1.093638
C10	H28	1.091691
C10	C13	1.520502
C11	C14	1.389617
C12	H29	1.083433
C12	C14	1.382268
C13	H31	1.098890
C13	H30	1.096860
C14	H32	1.082398
C15	H35	1.091029
C15	H33	1.093010
C15	H34	1.086610
C16	H37	1.086893
C16	H38	1.091268
C16	H36	1.092649
C17	C18	1.523108
C17	H39	1.090942
C17	H40	1.090342
C18	H42	1.088315
C18	H41	1.090852
C19	H44	1.098463
C19	H45	1.092249
C19	C24	1.516994
C20	C21	1.407946
C21	C22	1.380502
C22	C23	1.500029
C23	H47	1.093128
C23	C25	1.517714
C23	H46	1.094641
C24	H49	1.091075
C24	H48	1.091145
C24	H50	1.091263
C25	H51	1.090101
C25	H53	1.088657
C25	H52	1.089664
C26	H54	1.084455

Solvation input


CPCM Dielectric	-0.03330442Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1554.02432135	Eh
Nuclear Repulsion	2745.99343117	Eh
Electronic Energy	-4300.01775252	Eh
One Electron Energy	-7585.00198344	Eh
Two Electron Energy	3284.98423092	Eh
Potential Energy	-3102.42710353	Eh
Kinetic Energy	1548.40278218	Eh
Virial Ratio	2.00363054
Dispersion correction	-0.035580513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.84148	27.87035	0.02887
y	11.58313	-10.30110	1.28203
z	6.77909	-7.92794	-1.14885
μ [Debye]			4.37624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02432135	Eh
Final Single Point Energy	-1554.05990186
CPCM Dielectric	-0.03330442	Eh
Nuclear Repulsion	2745.99343117	Eh
Dispersion correction	-0.035580513	Eh

Report data

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