Pyrimidifen_CONF555_water

Title:	Pyrimidifen_CONF555_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345560
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_CONF555_water
Cl	-0.050055	-1.881454	1.108735
O	2.877160	1.645713	-0.095808
O	-2.979566	0.358852	2.099489
N	2.812300	-1.113427	0.657651
N	2.754722	-1.419263	-1.632818
N	0.810373	-2.188502	-2.743361
C	-1.173559	2.218615	0.710569
C	-0.702627	2.085285	-0.603319
C	0.660845	1.862815	-0.854741
C	-2.620698	2.474484	1.045320
C	1.557086	1.777974	0.219297
C	-0.258494	2.107844	1.749781
C	-3.477930	1.218929	1.097710
C	1.089220	1.892076	1.523059
C	-1.628384	2.212863	-1.780806
C	1.137483	1.738414	-2.275082
C	3.812541	1.134319	0.837563
C	4.041700	-0.355278	0.631858
C	-3.495674	-0.955859	2.049673
C	2.129577	-1.440997	-0.454153
C	0.781918	-1.856369	-0.408746
C	0.149416	-2.227504	-1.576253
C	-1.288368	-2.636872	-1.617703
C	-4.961732	-1.062292	2.423761
C	-2.200156	-1.417200	-1.727708
C	2.062597	-1.780986	-2.695366
H	-3.079352	3.159531	0.329941
H	-2.679270	2.975601	2.014973
H	-0.600596	2.213805	2.772201
H	-3.473259	0.713844	0.122754
H	-4.516730	1.507182	1.301394
H	1.751751	1.837321	2.374975
H	-1.465913	3.158171	-2.305580
H	-1.465203	1.420884	-2.511779
H	-2.677849	2.175726	-1.501475
H	0.686016	0.876196	-2.771049
H	0.857817	2.614006	-2.864239
H	2.214471	1.628535	-2.353426
H	4.752544	1.661258	0.665625
H	3.523451	1.335294	1.869068
H	4.702852	-0.709678	1.423857
H	4.546533	-0.537983	-0.312333
H	2.281338	-1.049585	1.513590
H	-2.897251	-1.539790	2.751742
H	-3.336944	-1.389107	1.053789
H	-1.549691	-3.214840	-0.731136
H	-1.436921	-3.285264	-2.480846
H	-5.155525	-0.627122	3.405204
H	-5.614266	-0.575966	1.697795
H	-5.248370	-2.113817	2.465116
H	-3.246614	-1.721182	-1.723122
H	-2.047519	-0.729820	-0.896079
H	-2.015180	-0.871274	-2.652473
H	2.593210	-1.741880	-3.640248

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	1.730768
O2	C11	1.363591
O2	C17	1.416913
O3	C13	1.411262
O3	C19	1.413264
N4	C18	1.444604
N4	H43	1.009271
N4	C20	1.345184
N5	C20	1.334365
N5	C26	1.318669
N6	C26	1.317740
N6	C22	1.341837
C7	C10	1.507229
C7	C8	1.402090
C7	C12	1.389092
C8	C15	1.503256
C8	C9	1.404194
C9	C11	1.401429
C9	C16	1.503339
C10	H27	1.091522
C10	H28	1.093058
C10	C13	1.521187
C11	C14	1.389861
C12	H29	1.083330
C12	C14	1.383579
C13	H31	1.097125
C13	H30	1.098031
C14	H32	1.080605
C15	H33	1.093340
C15	H35	1.086638
C15	H34	1.090037
C16	H36	1.092349
C16	H37	1.091779
C16	H38	1.085410
C17	H39	1.091253
C17	H40	1.089939
C17	C18	1.521094
C18	H42	1.086156
C18	H41	1.090864
C19	H45	1.097581
C19	H44	1.091781
C19	C24	1.516772
C20	C21	1.410950
C21	C22	1.378721
C22	C23	1.495501
C23	H46	1.090109
C23	H47	1.089723
C23	C25	1.526780
C24	H49	1.090569
C24	H48	1.090944
C24	H50	1.090677
C25	H53	1.089698
C25	H52	1.089677
C25	H51	1.089725
C26	H54	1.084381

Solvation input


CPCM Dielectric	-0.03648511Eh
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	-1554.02682225	Eh
Nuclear Repulsion	2773.76870029	Eh
Electronic Energy	-4327.79552254	Eh
One Electron Energy	-7640.78576308	Eh
Two Electron Energy	3312.99024054	Eh
Potential Energy	-3102.43501942	Eh
Kinetic Energy	1548.40819717	Eh
Virial Ratio	2.00362865
Dispersion correction	-0.036179992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.53347	23.12686	-0.40661
y	9.88840	-9.78807	0.10033
z	-2.25519	3.33863	1.08344
μ [Debye]			2.95247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02682225	Eh
Final Single Point Energy	-1554.06300224
CPCM Dielectric	-0.03648511	Eh
Nuclear Repulsion	2773.76870029	Eh
Dispersion correction	-0.036179992	Eh

Report data

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