Pyrimidifen_CONF563_water

Title:	Pyrimidifen_CONF563_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345558
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_CONF563_water
Cl	-0.039314	-1.872942	1.170336
O	2.869028	1.629468	-0.172235
O	-2.920449	0.385864	2.170960
N	2.812416	-1.117567	0.630504
N	2.688010	-1.442036	-1.654514
N	0.708646	-2.207816	-2.704492
C	-1.155257	2.233898	0.742492
C	-0.720590	2.093780	-0.582918
C	0.634317	1.861538	-0.870633
C	-2.590503	2.505695	1.115684
C	1.559050	1.774093	0.178665
C	-0.212635	2.122610	1.757023
C	-3.460654	1.261224	1.204946
C	1.126751	1.897579	1.494313
C	-1.678135	2.227150	-1.733862
C	1.070479	1.728942	-2.303040
C	3.828580	1.129855	0.743975
C	4.043801	-0.364669	0.563511
C	-3.803227	-0.632211	2.597104
C	2.096741	-1.451996	-0.458199
C	0.748981	-1.860906	-0.371598
C	0.080403	-2.232496	-1.518635
C	-1.363648	-2.622002	-1.519559
C	-4.093102	-1.694339	1.554124
C	-2.257616	-1.387128	-1.608713
C	1.964603	-1.808233	-2.694141
H	-3.061544	3.188856	0.406493
H	-2.615501	3.015410	2.082054
H	-0.524705	2.235061	2.788466
H	-3.530263	0.775873	0.223801
H	-4.480536	1.559050	1.484951
H	1.810999	1.842150	2.328789
H	-2.719116	2.177232	-1.425888
H	-1.538218	3.180594	-2.250698
H	-1.529164	1.445592	-2.478699
H	0.606099	0.862495	-2.779621
H	0.772174	2.600139	-2.889833
H	2.145073	1.620036	-2.411785
H	4.766503	1.646601	0.533625
H	3.572011	1.355428	1.778938
H	4.718510	-0.706495	1.349773
H	4.529575	-0.569828	-0.386118
H	2.306242	-1.043117	1.500570
H	-4.747253	-0.191049	2.944006
H	-3.329238	-1.094424	3.465408
H	-1.610953	-3.194964	-0.625035
H	-1.545056	-3.269306	-2.377385
H	-4.722326	-2.468552	1.995510
H	-4.625907	-1.297391	0.689365
H	-3.176628	-2.172280	1.204480
H	-2.075728	-0.838519	-2.532974
H	-3.308816	-1.674361	-1.592440
H	-2.083236	-0.708222	-0.773910
H	2.470199	-1.785461	-3.653122

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	1.731795
O2	C11	1.363851
O2	C17	1.417672
O3	C13	1.411120
O3	C19	1.413284
N4	C18	1.444871
N4	H43	1.009341
N4	C20	1.345105
N5	C20	1.334492
N5	C26	1.318424
N6	C26	1.318029
N6	C22	1.342220
C7	C10	1.507673
C7	C8	1.401884
C7	C12	1.389314
C8	C15	1.503114
C8	C9	1.404453
C9	C11	1.401358
C9	C16	1.503200
C10	H27	1.091577
C10	H28	1.092843
C10	C13	1.521131
C11	C14	1.390346
C12	H29	1.083470
C12	C14	1.383333
C13	H31	1.098755
C13	H30	1.096839
C14	H32	1.080564
C15	H34	1.093504
C15	H33	1.086730
C15	H35	1.089866
C16	H36	1.092478
C16	H37	1.091923
C16	H38	1.085559
C17	H39	1.091317
C17	H40	1.089890
C17	C18	1.520687
C18	H42	1.086214
C18	H41	1.091002
C19	H44	1.098249
C19	H45	1.091906
C19	C24	1.516559
C20	C21	1.411086
C21	C22	1.378684
C22	C23	1.495660
C23	H46	1.090696
C23	H47	1.089852
C23	C25	1.527102
C24	H49	1.090531
C24	H48	1.090940
C24	H50	1.091148
C25	H51	1.090098
C25	H53	1.090054
C25	H52	1.089857
C26	H54	1.084339

Solvation input


CPCM Dielectric	-0.03678268Eh
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	-1554.02654095	Eh
Nuclear Repulsion	2783.35280745	Eh
Electronic Energy	-4337.37934840	Eh
One Electron Energy	-7660.32365753	Eh
Two Electron Energy	3322.94430913	Eh
Potential Energy	-3102.42197806	Eh
Kinetic Energy	1548.39543711	Eh
Virial Ratio	2.00363673
Dispersion correction	-0.036737637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.70062	22.15417	-0.54646
y	9.46111	-9.18313	0.27797
z	-2.83016	4.15486	1.32470
μ [Debye]			3.71025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02654095	Eh
Final Single Point Energy	-1554.06327859
CPCM Dielectric	-0.03678268	Eh
Nuclear Repulsion	2783.35280745	Eh
Dispersion correction	-0.036737637	Eh

Report data

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