Pyrimidifen_CONF264_octanol

Title:	Pyrimidifen_CONF264_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345751
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_CONF264_octanol
Cl	0.011212	-1.828914	0.986810
O	3.086458	2.085087	0.034178
O	-4.384496	0.614625	1.513427
N	2.756873	-0.898435	0.203285
N	2.613010	-1.604693	-1.977624
N	0.673656	-2.646319	-2.834496
C	-1.057908	1.998064	0.423210
C	-0.237720	2.423867	1.476888
C	1.159624	2.414388	1.340497
C	-2.556803	1.912836	0.544746
C	1.731298	2.007956	0.129660
C	-0.453383	1.597888	-0.764251
C	-2.984319	0.694251	1.361665
C	0.919877	1.609844	-0.926542
C	-0.817204	2.896961	2.780624
C	2.022885	2.848682	2.490628
C	3.811093	1.149472	-0.745890
C	3.989802	-0.181755	-0.034440
C	-5.052574	-0.092969	0.486873
C	2.053081	-1.487445	-0.773131
C	0.743858	-1.979195	-0.574103
C	0.074425	-2.544014	-1.637946
C	-1.347520	-3.005455	-1.565138
C	-5.025459	-1.594025	0.699333
C	-2.300803	-1.868360	-1.930194
C	1.901140	-2.180837	-2.927655
H	-2.991681	1.847298	-0.456243
H	-2.973342	2.814833	1.000508
H	-1.072447	1.271510	-1.592244
H	-2.557405	0.750210	2.366996
H	-2.576103	-0.213799	0.902840
H	1.339044	1.310097	-1.877924
H	-0.601706	2.200877	3.594883
H	-0.395201	3.859621	3.075134
H	-1.896602	3.021665	2.742788
H	3.073643	2.623015	2.331218
H	1.946745	3.924922	2.666104
H	1.723329	2.359721	3.419039
H	3.372090	1.007840	-1.735657
H	4.796397	1.593390	-0.897315
H	4.460432	-0.019720	0.935433
H	4.672977	-0.796382	-0.622377
H	2.298346	-0.739368	1.085566
H	-4.642055	0.156261	-0.500142
H	-6.087048	0.259095	0.490488
H	-1.589433	-3.390770	-0.574614
H	-1.473149	-3.827442	-2.270850
H	-4.009709	-1.993393	0.688937
H	-5.486578	-1.865192	1.650329
H	-5.583102	-2.093751	-0.094432
H	-2.231248	-1.046244	-1.217599
H	-2.079345	-1.472464	-2.922047
H	-3.332159	-2.221366	-1.936339
H	2.382517	-2.269576	-3.895662

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	1.730839
O2	C17	1.417384
O2	C11	1.360707
O3	C13	1.410627
O3	C19	1.414507
N4	C18	1.445772
N4	H43	1.006960
N4	C20	1.340016
N5	C20	1.333443
N5	C26	1.319568
N6	C22	1.342116
N6	C26	1.316081
C7	C12	1.391278
C7	C10	1.506227
C7	C8	1.401518
C8	C9	1.404017
C8	C15	1.503113
C9	C16	1.502209
C9	C11	1.399330
C10	H28	1.093079
C10	H27	1.093340
C10	C13	1.528096
C11	C14	1.390129
C12	H29	1.084129
C12	C14	1.382868
C13	H30	1.093653
C13	H31	1.096228
C14	H32	1.081978
C15	H34	1.091575
C15	H35	1.087236
C15	H33	1.092699
C16	H37	1.093106
C16	H36	1.086476
C16	H38	1.091221
C17	H39	1.091981
C17	H40	1.091245
C17	C18	1.519955
C18	H42	1.090947
C18	H41	1.090138
C19	H44	1.097652
C19	C24	1.516260
C19	H45	1.092748
C20	C21	1.412620
C21	C22	1.378014
C22	C23	1.496715
C23	H46	1.090013
C23	H47	1.090630
C23	C25	1.528070
C24	H48	1.091490
C24	H49	1.091126
C24	H50	1.091217
C25	H52	1.090665
C25	H51	1.090185
C25	H53	1.090113
C26	H54	1.084729

Solvation input


CPCM Dielectric	-0.02645172Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1554.03568634	Eh
Nuclear Repulsion	2706.65193594	Eh
Electronic Energy	-4260.68762228	Eh
One Electron Energy	-7504.77024259	Eh
Two Electron Energy	3244.08262031	Eh
Potential Energy	-3102.43246723	Eh
Kinetic Energy	1548.39678089	Eh
Virial Ratio	2.00364177
Dispersion correction	-0.034288881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.27893	20.82699	0.54806
y	9.55408	-9.66274	-0.10866
z	4.64649	-4.17440	0.47209
μ [Debye]			1.85925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03568634	Eh
Final Single Point Energy	-1554.06997522
CPCM Dielectric	-0.02645172	Eh
Nuclear Repulsion	2706.65193594	Eh
Dispersion correction	-0.034288881	Eh

Report data

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