Pyrimidifen_CONF217_water

Title:	Pyrimidifen_CONF217_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345643
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_CONF217_water
Cl	-0.046401	-1.617725	1.026899
O	3.150381	2.071902	0.080551
O	-4.415090	0.649986	0.895311
N	2.744769	-0.898017	0.239468
N	2.556104	-1.608414	-1.942589
N	0.547459	-2.530467	-2.787026
C	-1.008078	2.039592	0.311559
C	-0.226168	2.285751	1.447053
C	1.175657	2.257299	1.364729
C	-2.512990	1.989889	0.352839
C	1.785444	2.012288	0.130946
C	-0.365232	1.789030	-0.896372
C	-3.003582	0.668026	0.921723
C	1.013256	1.782606	-1.001447
C	-0.850322	2.560367	2.786178
C	1.997069	2.481248	2.602626
C	3.865647	1.126060	-0.700169
C	3.998844	-0.217577	-0.003700
C	-4.983748	-0.476163	1.534607
C	2.001222	-1.432675	-0.743141
C	0.662122	-1.835360	-0.537706
C	-0.043665	-2.377131	-1.589736
C	-1.482040	-2.781809	-1.507738
C	-4.786497	-1.781128	0.785838
C	-2.380447	-1.767135	-2.211407
C	1.801060	-2.144643	-2.884478
H	-2.899352	2.100946	-0.663269
H	-2.924777	2.817871	0.935078
H	-0.958669	1.603607	-1.784230
H	-2.640407	0.534210	1.950251
H	-2.584516	-0.153384	0.330260
H	1.469792	1.608029	-1.966693
H	-0.427419	3.454810	3.246967
H	-1.926032	2.706999	2.728862
H	-0.673356	1.737675	3.483110
H	3.051913	2.270570	2.448472
H	1.920242	3.512940	2.954962
H	1.654473	1.846752	3.421665
H	3.433905	1.009184	-1.695779
H	4.864555	1.543414	-0.832601
H	4.481364	-0.083602	0.963534
H	4.656974	-0.848793	-0.599907
H	2.266097	-0.644767	1.089251
H	-6.051306	-0.264650	1.623865
H	-4.589041	-0.571233	2.554996
H	-1.801637	-2.903854	-0.474000
H	-1.589527	-3.755289	-1.989270
H	-5.337092	-2.574338	1.293385
H	-5.165031	-1.714804	-0.235265
H	-3.740303	-2.088032	0.745938
H	-3.425693	-2.062455	-2.123818
H	-2.276093	-0.771618	-1.777521
H	-2.142088	-1.695893	-3.272280
H	2.273542	-2.276789	-3.851549

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	1.731288
O2	C17	1.419770
O2	C11	1.367167
O3	C13	1.411870
O3	C19	1.414314
N4	C18	1.447354
N4	H43	1.007667
N4	C20	1.343221
N5	C20	1.333212
N5	C26	1.320904
N6	C22	1.344040
N6	C26	1.315246
C7	C12	1.391089
C7	C10	1.506298
C7	C8	1.400473
C8	C9	1.404528
C8	C15	1.502743
C9	C16	1.502418
C9	C11	1.397888
C10	C13	1.520405
C10	H27	1.092742
C10	H28	1.092760
C11	C14	1.389727
C12	C14	1.382502
C12	H29	1.083901
C13	H30	1.098942
C13	H31	1.095518
C14	H32	1.081944
C15	H33	1.091422
C15	H35	1.092636
C15	H34	1.087170
C16	H37	1.092900
C16	H36	1.086667
C16	H38	1.091230
C17	H39	1.091467
C17	H40	1.090660
C17	C18	1.519267
C18	H42	1.089510
C18	H41	1.089182
C19	H44	1.091964
C19	C24	1.517398
C19	H45	1.098192
C20	C21	1.413346
C21	C22	1.377831
C22	C23	1.496466
C23	H46	1.088876
C23	H47	1.091371
C23	C25	1.527039
C24	H50	1.091011
C24	H49	1.091026
C24	H48	1.090844
C25	H53	1.089652
C25	H52	1.090963
C25	H51	1.089690
C26	H54	1.084402

Solvation input


CPCM Dielectric	-0.03110332Eh
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	-1554.02719932	Eh
Nuclear Repulsion	2726.07724637	Eh
Electronic Energy	-4280.10444569	Eh
One Electron Energy	-7543.75135814	Eh
Two Electron Energy	3263.64691245	Eh
Potential Energy	-3102.42512076	Eh
Kinetic Energy	1548.39792144	Eh
Virial Ratio	2.00363555
Dispersion correction	-0.034810511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.61090	20.12490	0.51400
y	6.63480	-7.03315	-0.39836
z	6.61339	-5.20836	1.40502
μ [Debye]			3.93525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02719932	Eh
Final Single Point Energy	-1554.06200983
CPCM Dielectric	-0.03110332	Eh
Nuclear Repulsion	2726.07724637	Eh
Dispersion correction	-0.034810511	Eh

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