Pyrimidifen_CONF214_water

Title:	Pyrimidifen_CONF214_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345644
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_CONF214_water
Cl	3.380614	-2.844590	-0.386807
O	2.408457	1.501800	-1.181047
O	-5.272669	2.293437	-0.479023
N	3.373860	-0.144119	0.924900
N	1.275365	-0.372304	1.863800
N	-0.020734	-2.331333	1.573041
C	-1.609164	1.477561	-0.119368
C	-1.089974	0.519610	-1.002745
C	0.272429	0.531341	-1.336794
C	-3.059405	1.520798	0.283647
C	1.097714	1.529788	-0.809893
C	-0.757997	2.460084	0.374217
C	-3.888759	2.278109	-0.752740
C	0.581837	2.503305	0.033502
C	-1.962949	-0.545505	-1.605656
C	0.836283	-0.511029	-2.260111
C	3.394538	1.998048	-0.293834
C	3.411433	1.294191	1.058851
C	-5.644140	3.138839	0.593586
C	2.260198	-0.874327	1.116967
C	2.117871	-2.176807	0.594520
C	0.964355	-2.887165	0.851508
C	0.735059	-4.272636	0.333331
C	-7.151095	3.223125	0.655730
C	0.206216	-4.276567	-1.099327
C	0.195838	-1.110395	2.023509
H	-3.135704	2.018692	1.252680
H	-3.470305	0.518079	0.418022
H	-1.152869	3.212445	1.047048
H	-3.774122	1.804518	-1.731301
H	-3.502192	3.302668	-0.844947
H	1.208383	3.287284	0.438750
H	-1.882794	-0.552754	-2.693913
H	-1.673004	-1.542679	-1.265838
H	-3.014455	-0.419132	-1.362474
H	1.912162	-0.624563	-2.152988
H	0.391616	-1.488909	-2.081518
H	0.642052	-0.262522	-3.306947
H	4.339965	1.828904	-0.810833
H	3.304805	3.077749	-0.136929
H	2.582161	1.606618	1.686601
H	4.326164	1.596106	1.572096
H	4.077378	-0.541794	0.320880
H	-5.214888	4.139669	0.451115
H	-5.257269	2.761091	1.547347
H	0.011922	-4.759071	0.987802
H	1.656023	-4.854717	0.386276
H	-7.599706	2.240946	0.810491
H	-7.449532	3.857870	1.489963
H	-7.567538	3.652466	-0.256196
H	-0.725743	-3.716139	-1.178635
H	0.921525	-3.841464	-1.796698
H	0.008452	-5.298451	-1.422130
H	-0.599063	-0.666017	2.612243

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	1.733048
O2	C11	1.362566
O2	C17	1.416250
O3	C19	1.415339
O3	C13	1.410802
N4	C18	1.445023
N4	H43	1.008922
N4	C20	1.345487
N5	C26	1.317446
N5	C20	1.334047
N6	C26	1.319286
N6	C22	1.341626
C7	C8	1.402706
C7	C10	1.505819
C7	C12	1.390490
C8	C15	1.503349
C8	C9	1.402807
C9	C11	1.398434
C9	C16	1.502325
C10	H28	1.091944
C10	C13	1.528217
C10	H27	1.092129
C11	C14	1.387508
C12	H29	1.083823
C12	C14	1.383152
C13	H30	1.093166
C13	H31	1.098935
C14	H32	1.082316
C15	H34	1.092657
C15	H35	1.086634
C15	H33	1.091229
C16	H38	1.093319
C16	H37	1.088978
C16	H36	1.087143
C17	H40	1.094726
C17	H39	1.090747
C17	C18	1.524945
C18	H42	1.091470
C18	H41	1.085989
C19	H45	1.096368
C19	C24	1.510589
C19	H44	1.098279
C20	C21	1.410554
C21	C22	1.378858
C22	C23	1.496868
C23	H47	1.090778
C23	C25	1.527154
C23	H46	1.089898
C24	H49	1.089913
C24	H48	1.090815
C24	H50	1.090581
C25	H52	1.089637
C25	H51	1.090375
C25	H53	1.089752
C26	H54	1.084411

Solvation input


CPCM Dielectric	-0.03464920Eh
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	-1554.02689781	Eh
Nuclear Repulsion	2655.13433704	Eh
Electronic Energy	-4209.16123485	Eh
One Electron Energy	-7402.96740878	Eh
Two Electron Energy	3193.80617393	Eh
Potential Energy	-3102.43389754	Eh
Kinetic Energy	1548.40699974	Eh
Virial Ratio	2.00362947
Dispersion correction	-0.033276084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.21767	34.87467	1.65700
y	13.53581	-12.70745	0.82836
z	-5.02385	5.17150	0.14765
μ [Debye]			4.72365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02689781	Eh
Final Single Point Energy	-1554.06017389
CPCM Dielectric	-0.0346492	Eh
Nuclear Repulsion	2655.13433704	Eh
Dispersion correction	-0.033276084	Eh

Report data

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