Pyrimidifen_CONF163_octanol

Title:	Pyrimidifen_CONF163_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345784
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_CONF163_octanol
Cl	0.380191	-1.757090	1.701122
O	3.004116	2.270836	-0.394883
O	-2.796167	-0.027165	0.103325
N	2.673125	-0.665196	0.078011
N	1.886605	-1.429737	-1.939857
N	-0.127289	-2.652537	-2.117338
C	-1.050728	2.321209	0.543093
C	-0.086252	2.293844	1.558830
C	1.281229	2.250120	1.239259
C	-2.528986	2.295261	0.821913
C	1.671032	2.252144	-0.101196
C	-0.623568	2.320048	-0.781295
C	-3.041015	0.893304	1.142848
C	0.718350	2.296576	-1.111240
C	-0.470043	2.275374	3.011694
C	2.300554	2.170933	2.338330
C	3.515066	1.266781	-1.258372
C	3.821474	-0.027413	-0.524590
C	-3.752289	-0.028570	-0.937938
C	1.729762	-1.311522	-0.619023
C	0.591595	-1.882670	-0.012595
C	-0.320016	-2.562102	-0.795852
C	-1.526591	-3.232722	-0.207077
C	-4.996572	-0.826069	-0.596907
C	-2.487735	-3.815458	-1.227680
C	0.956597	-2.084683	-2.605599
H	-3.067078	2.690597	-0.043683
H	-2.796818	2.949324	1.655162
H	-1.359744	2.352918	-1.576159
H	-4.107324	0.944985	1.395544
H	-2.529565	0.504408	2.026959
H	1.017208	2.321545	-2.151932
H	0.053427	3.051219	3.573764
H	-1.533784	2.428876	3.173701
H	-0.208306	1.322989	3.479784
H	2.121737	1.305827	2.981331
H	3.316311	2.094327	1.959652
H	2.264850	3.049815	2.986331
H	2.844888	1.080198	-2.100553
H	4.447857	1.658613	-1.668026
H	4.536679	0.162573	0.275514
H	4.304700	-0.709726	-1.226926
H	2.524621	-0.518278	1.062603
H	-3.257418	-0.467475	-1.807711
H	-4.031784	0.993659	-1.221861
H	-2.051913	-2.518644	0.430165
H	-1.182226	-4.021530	0.469395
H	-5.678847	-0.831678	-1.448670
H	-4.753261	-1.862848	-0.358568
H	-5.538893	-0.402025	0.249961
H	-3.338432	-4.263211	-0.713570
H	-2.872960	-3.054509	-1.906421
H	-2.021663	-4.592801	-1.832045
H	1.105641	-2.165554	-3.677195

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	1.731268
O2	C17	1.419440
O2	C11	1.365179
O3	C19	1.413648
O3	C13	1.409901
N4	C20	1.339226
N4	C18	1.445199
N4	H43	1.006509
N5	C20	1.335356
N5	C26	1.317984
N6	C26	1.317447
N6	C22	1.338524
C7	C10	1.504547
C7	C12	1.391571
C7	C8	1.400958
C8	C9	1.405006
C8	C15	1.502814
C9	C11	1.395984
C9	C16	1.501083
C10	H28	1.092628
C10	C13	1.526649
C10	H27	1.093202
C11	C14	1.389160
C12	H29	1.083902
C12	C14	1.382085
C13	H31	1.092920
C13	H30	1.097060
C14	H32	1.083042
C15	H35	1.093001
C15	H34	1.086901
C15	H33	1.091732
C16	H38	1.092526
C16	H37	1.086751
C16	H36	1.092627
C17	H40	1.091535
C17	H39	1.092346
C17	C18	1.518967
C18	H41	1.089853
C18	H42	1.091941
C19	H45	1.097124
C19	H44	1.092721
C19	C24	1.516755
C20	C21	1.410457
C21	C22	1.380635
C22	C23	1.500737
C23	H46	1.091764
C23	H47	1.094724
C23	C25	1.518226
C24	H50	1.091380
C24	H49	1.091291
C24	H48	1.091344
C25	H51	1.090173
C25	H53	1.089377
C25	H52	1.090014
C26	H54	1.084930

Solvation input


CPCM Dielectric	-0.02826148Eh
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	-1554.03660265	Eh
Nuclear Repulsion	2749.26634117	Eh
Electronic Energy	-4303.30294382	Eh
One Electron Energy	-7591.98207213	Eh
Two Electron Energy	3288.67912831	Eh
Potential Energy	-3102.43369615	Eh
Kinetic Energy	1548.39709349	Eh
Virial Ratio	2.00364216
Dispersion correction	-0.034403276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.27785	21.03678	-0.24107
y	6.10940	-5.69851	0.41089
z	1.26902	-0.24233	1.02669
μ [Debye]			2.87688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03660265	Eh
Final Single Point Energy	-1554.07100593
CPCM Dielectric	-0.02826148	Eh
Nuclear Repulsion	2749.26634117	Eh
Dispersion correction	-0.034403276	Eh

Report data

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