Pyrimidifen_CONF380_water

Title:	Pyrimidifen_CONF380_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345595
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_CONF380_water
Cl	-0.167710	-1.844111	-1.809664
O	2.745676	2.136156	-0.338019
O	-3.939628	1.369101	-0.708428
N	2.581854	-0.664262	-1.560348
N	2.825158	-1.172332	0.680686
N	1.082134	-2.173687	1.930825
C	-1.168478	1.177457	0.727789
C	-0.168645	1.352416	1.697914
C	1.147927	1.655408	1.326349
C	-2.548505	0.723873	1.144655
C	1.451231	1.827534	-0.029194
C	-0.833474	1.383528	-0.604667
C	-3.475522	0.265519	0.038488
C	0.454974	1.715802	-0.986996
C	-0.492750	1.171638	3.156028
C	2.217964	1.781310	2.374731
C	3.307856	1.720243	-1.572315
C	3.701926	0.252375	-1.598511
C	-4.749098	0.980389	-1.798975
C	2.076637	-1.175918	-0.423115
C	0.788864	-1.751038	-0.370311
C	0.308180	-2.216056	0.834931
C	-1.057226	-2.810252	0.985387
C	-5.205424	2.209208	-2.548680
C	-1.080269	-4.285988	0.591970
C	2.288923	-1.665795	1.779748
H	-3.052692	1.503985	1.724725
H	-2.446669	-0.120002	1.831121
H	-1.576884	1.279274	-1.382250
H	-4.325301	-0.266001	0.487498
H	-2.963916	-0.456303	-0.614257
H	0.663371	1.862786	-2.038220
H	-0.293032	0.148070	3.485138
H	0.100551	1.829670	3.789187
H	-1.538063	1.379986	3.374494
H	2.112641	2.709162	2.942708
H	2.167263	0.964408	3.095102
H	3.218132	1.776817	1.950846
H	2.660197	1.958175	-2.419859
H	4.214681	2.313911	-1.694544
H	4.378846	0.025717	-0.778805
H	4.254382	0.083281	-2.524005
H	1.937121	-0.574669	-2.331647
H	-5.617879	0.409727	-1.443728
H	-4.189201	0.315721	-2.470342
H	-1.782698	-2.258312	0.385954
H	-1.357387	-2.705210	2.028063
H	-5.798253	2.869364	-1.914820
H	-4.359264	2.775585	-2.939760
H	-5.826520	1.913869	-3.393862
H	-0.812912	-4.428589	-0.454794
H	-0.386090	-4.867477	1.198596
H	-2.077704	-4.699255	0.738356
H	2.919958	-1.653019	2.661575

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	1.730732
O2	C11	1.366092
O2	C17	1.418632
O3	C19	1.412668
O3	C13	1.411089
N4	C20	1.345487
N4	C18	1.447840
N4	H43	1.009262
N5	C20	1.333669
N5	C26	1.318708
N6	C26	1.317998
N6	C22	1.342305
C7	C8	1.404072
C7	C12	1.389292
C7	C10	1.511288
C8	C9	1.401152
C8	C15	1.504600
C9	C11	1.399685
C9	C16	1.503308
C10	H27	1.095108
C10	H28	1.092580
C10	C13	1.514283
C11	C14	1.386505
C12	H29	1.080816
C12	C14	1.384442
C13	H31	1.099474
C13	H30	1.098293
C14	H32	1.081714
C15	H35	1.088033
C15	H33	1.093569
C15	H34	1.088992
C16	H37	1.090337
C16	H36	1.092978
C16	H38	1.086294
C17	H40	1.090740
C17	H39	1.092888
C17	C18	1.520070
C18	H42	1.091027
C18	H41	1.086974
C19	H44	1.098470
C19	C24	1.510062
C19	H45	1.098181
C20	C21	1.411351
C21	C22	1.378371
C22	C23	1.496676
C23	C25	1.527450
C23	H47	1.090093
C23	H46	1.090994
C24	H48	1.090427
C24	H50	1.089641
C24	H49	1.090740
C25	H53	1.089539
C25	H52	1.089958
C25	H51	1.089738
C26	H54	1.084429

Solvation input


CPCM Dielectric	-0.03473819Eh
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	-1554.02550588	Eh
Nuclear Repulsion	2765.42934842	Eh
Electronic Energy	-4319.45485429	Eh
One Electron Energy	-7623.77143724	Eh
Two Electron Energy	3304.31658294	Eh
Potential Energy	-3102.43141103	Eh
Kinetic Energy	1548.40590516	Eh
Virial Ratio	2.00362928
Dispersion correction	-0.035817081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.93641	18.57649	-0.35992
y	6.97443	-7.47827	-0.50384
z	5.91146	-7.59366	-1.68220
μ [Debye]			4.55627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02550588	Eh
Final Single Point Energy	-1554.06132296
CPCM Dielectric	-0.03473819	Eh
Nuclear Repulsion	2765.42934842	Eh
Dispersion correction	-0.035817081	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License