Pyrimidifen_CONF101_water

Title:	Pyrimidifen_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345683
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_CONF101_water
Cl	0.925552	-2.201807	1.850741
O	2.383299	2.137145	-0.320389
O	-3.718050	1.840390	1.448139
N	3.199190	-0.609014	0.718260
N	2.679734	-1.043327	-1.492349
N	0.748163	-2.269552	-2.102001
C	-1.459331	0.571947	0.049928
C	-0.935326	0.922784	-1.201911
C	0.366896	1.435653	-1.309254
C	-2.836684	-0.012734	0.225202
C	1.131257	1.620971	-0.151752
C	-0.676827	0.787065	1.177950
C	-3.932667	1.036856	0.310383
C	0.600166	1.310878	1.093607
C	-1.726146	0.735528	-2.466707
C	0.919534	1.779227	-2.663298
C	3.417300	1.869613	0.613537
C	4.069092	0.510331	0.422369
C	-4.668614	2.877098	1.576304
C	2.392715	-1.178692	-0.197453
C	1.267115	-1.942803	0.174696
C	0.440945	-2.445404	-0.807107
C	-0.803007	-3.216184	-0.494793
C	-4.385061	3.661797	2.835274
C	-0.508042	-4.689620	-0.220312
C	1.849624	-1.592135	-2.357966
H	-2.858557	-0.616886	1.135986
H	-3.087720	-0.695152	-0.588471
H	-1.064877	0.519335	2.152893
H	-4.911717	0.541626	0.367994
H	-3.941764	1.652770	-0.599818
H	1.169169	1.452401	2.002185
H	-1.286540	-0.042549	-3.095665
H	-2.759803	0.454603	-2.285125
H	-1.741719	1.647046	-3.066228
H	0.753439	0.971690	-3.377560
H	0.432302	2.665672	-3.077448
H	1.986946	1.978605	-2.643515
H	4.175208	2.633928	0.436643
H	3.081382	1.993474	1.646071
H	4.928489	0.464976	1.092764
H	4.451901	0.410235	-0.590051
H	2.872807	-0.643259	1.672746
H	-5.684862	2.462187	1.612996
H	-4.630496	3.539881	0.701364
H	-1.476196	-3.132161	-1.348103
H	-1.315706	-2.776766	0.362246
H	-4.465909	3.035390	3.724393
H	-3.388525	4.104644	2.815382
H	-5.106779	4.472476	2.933373
H	-1.433421	-5.228671	-0.018839
H	-0.027500	-5.162028	-1.077034
H	0.144207	-4.817474	0.643229
H	2.107757	-1.469998	-3.404053

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	1.729993
O2	C11	1.364728
O2	C17	1.418784
O3	C19	1.412360
O3	C13	1.409332
N4	C18	1.448176
N4	C20	1.346650
N4	H43	1.009328
N5	C20	1.333214
N5	C26	1.318926
N6	C26	1.318191
N6	C22	1.342407
C7	C10	1.506544
C7	C8	1.401702
C7	C12	1.389612
C8	C15	1.503386
C8	C9	1.403688
C9	C11	1.399429
C9	C16	1.502294
C10	H27	1.093163
C10	H28	1.091227
C10	C13	1.519893
C11	C14	1.388933
C12	H29	1.082948
C12	C14	1.382825
C13	H31	1.099044
C13	H30	1.098686
C14	H32	1.081345
C15	H35	1.091115
C15	H33	1.092815
C15	H34	1.086433
C16	H38	1.086053
C16	H37	1.093023
C16	H36	1.090813
C17	C18	1.519548
C17	H40	1.092844
C17	H39	1.090822
C18	H41	1.090894
C18	H42	1.086994
C19	H44	1.098298
C19	C24	1.510351
C19	H45	1.098296
C20	C21	1.410438
C21	C22	1.378079
C22	C23	1.496348
C23	C25	1.527533
C23	H46	1.090129
C23	H47	1.091084
C24	H48	1.090621
C24	H49	1.090685
C24	H50	1.089817
C25	H52	1.089983
C25	H51	1.089722
C25	H53	1.089715
C26	H54	1.084365

Solvation input


CPCM Dielectric	-0.03566812Eh
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	-1554.02699187	Eh
Nuclear Repulsion	2743.17693972	Eh
Electronic Energy	-4297.20393159	Eh
One Electron Energy	-7579.91175675	Eh
Two Electron Energy	3282.70782516	Eh
Potential Energy	-3102.44016642	Eh
Kinetic Energy	1548.41317454	Eh
Virial Ratio	2.00362553
Dispersion correction	-0.034983767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.88405	23.69341	-0.19064
y	13.44571	-13.06289	0.38282
z	-4.28888	5.34555	1.05667
μ [Debye]			2.89748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02699187	Eh
Final Single Point Energy	-1554.06197564
CPCM Dielectric	-0.03566812	Eh
Nuclear Repulsion	2743.17693972	Eh
Dispersion correction	-0.034983767	Eh

Report data

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