Pyrimidifen_CONF444_water

Title:	Pyrimidifen_CONF444_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345579
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_CONF444_water
Cl	0.271606	-1.621903	1.415143
O	3.111115	2.281597	0.005217
O	-4.372254	0.247354	0.036577
N	2.912962	-0.657585	0.355920
N	2.546281	-1.350189	-1.808204
N	0.535504	-2.419366	-2.456154
C	-1.041065	2.001755	-0.085023
C	-0.356806	2.035547	1.136762
C	1.045554	2.095532	1.162574
C	-2.538409	1.881125	-0.166417
C	1.749184	2.145633	-0.041923
C	-0.304704	2.033676	-1.265679
C	-2.974138	0.434134	0.062405
C	1.075532	2.115817	-1.256407
C	-1.086024	1.974406	2.448589
C	1.766627	2.075101	2.479015
C	3.898578	1.360139	-0.735882
C	4.123261	0.061355	0.018826
C	-5.034773	0.691558	1.206513
C	2.109471	-1.228630	-0.552783
C	0.832882	-1.733864	-0.219555
C	0.066164	-2.323222	-1.201195
C	-1.281531	-2.917242	-0.935321
C	-6.475731	0.239922	1.158435
C	-1.178435	-4.366352	-0.462652
C	1.740721	-1.935688	-2.674748
H	-2.874182	2.197321	-1.156651
H	-3.022185	2.546951	0.551678
H	-0.825404	2.010266	-2.215764
H	-2.556788	0.056959	1.005933
H	-2.561603	-0.184929	-0.738296
H	1.617530	2.168869	-2.192242
H	-0.739368	2.748527	3.135441
H	-2.161082	2.098026	2.343836
H	-0.918338	1.016600	2.947979
H	1.543734	2.963193	3.074927
H	1.462373	1.213481	3.077331
H	2.845938	2.027716	2.363067
H	3.466355	1.167438	-1.719138
H	4.866421	1.836945	-0.896614
H	4.637277	0.264621	0.957101
H	4.787306	-0.569304	-0.573709
H	2.527181	-0.479375	1.269259
H	-4.991628	1.783616	1.294717
H	-4.541433	0.281411	2.098006
H	-1.856820	-2.875353	-1.860289
H	-1.822709	-2.329764	-0.193785
H	-6.995150	0.648561	0.290532
H	-6.553845	-0.847415	1.126500
H	-6.999260	0.585547	2.049919
H	-0.666945	-4.989246	-1.196492
H	-0.637869	-4.443852	0.480733
H	-2.174141	-4.782197	-0.310004
H	2.117379	-2.017099	-3.688199

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	1.731994
O2	C11	1.369512
O2	C17	1.420708
O3	C13	1.410774
O3	C19	1.415980
N4	C20	1.340683
N4	C18	1.447526
N4	H43	1.007360
N5	C20	1.334789
N5	C26	1.320089
N6	C22	1.343297
N6	C26	1.316919
C7	C8	1.400754
C7	C10	1.504399
C7	C12	1.391832
C8	C9	1.403880
C8	C15	1.502128
C9	C16	1.501126
C9	C11	1.395858
C10	C13	1.528399
C10	H27	1.092377
C10	H28	1.092256
C11	C14	1.389125
C12	C14	1.382709
C12	H29	1.083669
C13	H30	1.098493
C13	H31	1.092953
C14	H32	1.082757
C15	H33	1.091421
C15	H35	1.093115
C15	H34	1.087200
C16	H36	1.092474
C16	H38	1.086555
C16	H37	1.092219
C17	H39	1.091212
C17	H40	1.090825
C17	C18	1.518850
C18	H41	1.088986
C18	H42	1.090772
C19	H44	1.096463
C19	C24	1.510843
C19	H45	1.098346
C20	C21	1.412792
C21	C22	1.377975
C22	C23	1.496606
C23	H47	1.089899
C23	C25	1.527732
C23	H46	1.090082
C24	H49	1.090607
C24	H48	1.090888
C24	H50	1.090084
C25	H51	1.090018
C25	H53	1.089798
C25	H52	1.090043
C26	H54	1.084243

Solvation input


CPCM Dielectric	-0.03255782Eh
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	-1554.02792282	Eh
Nuclear Repulsion	2711.70329172	Eh
Electronic Energy	-4265.73121454	Eh
One Electron Energy	-7515.28660656	Eh
Two Electron Energy	3249.55539202	Eh
Potential Energy	-3102.42706999	Eh
Kinetic Energy	1548.39914717	Eh
Virial Ratio	2.00363522
Dispersion correction	-0.033721730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.20513	22.75673	0.55160
y	5.71430	-5.37945	0.33485
z	8.14901	-6.35162	1.79739
μ [Debye]			4.85409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02792282	Eh
Final Single Point Energy	-1554.06164455
CPCM Dielectric	-0.03255782	Eh
Nuclear Repulsion	2711.70329172	Eh
Dispersion correction	-0.033721730	Eh

Report data

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