Pyrimidifen_CONF219_octanol

Title:	Pyrimidifen_CONF219_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345766
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_CONF219_octanol
Cl	-0.477540	-0.308674	-1.999901
O	3.258870	1.726127	0.784514
O	-4.387909	0.604381	1.031369
N	2.468961	-0.063989	-1.474024
N	2.719900	-2.181408	-0.625298
N	0.896196	-3.661974	-0.388294
C	-0.802467	1.403986	1.641582
C	-0.289771	2.533658	0.990748
C	1.077258	2.615454	0.678901
C	-2.269607	1.224757	1.933404
C	1.931162	1.571551	1.049345
C	0.077534	0.385685	1.994283
C	-3.033448	0.791355	0.690800
C	1.429994	0.460066	1.717006
C	-1.178041	3.675602	0.583425
C	1.602002	3.815510	-0.057866
C	4.027024	0.616243	0.349987
C	3.820478	0.310824	-1.125493
C	-5.234619	0.347294	-0.067810
C	1.925418	-1.242030	-1.137540
C	0.548356	-1.519083	-1.304580
C	0.061938	-2.743019	-0.900660
C	-1.383162	-3.130757	-0.949685
C	-5.020517	-1.005891	-0.721733
C	-1.984472	-3.187214	0.452441
C	2.164929	-3.332267	-0.292423
H	-2.713221	2.138096	2.337888
H	-2.387717	0.456596	2.701970
H	-0.302251	-0.489109	2.509630
H	-2.585978	-0.131169	0.301887
H	-2.937024	1.546981	-0.102283
H	2.077867	-0.348194	2.030291
H	-1.289075	3.729284	-0.502493
H	-2.177928	3.604324	1.004489
H	-0.764393	4.634327	0.901151
H	1.564111	4.715349	0.561255
H	2.632804	3.690558	-0.378387
H	1.007887	4.025009	-0.949238
H	5.070297	0.898336	0.500151
H	3.847567	-0.272473	0.958062
H	4.514470	-0.480630	-1.411196
H	4.073028	1.187062	-1.722058
H	1.852335	0.677418	-1.763319
H	-5.134785	1.141358	-0.821162
H	-6.254118	0.405508	0.320079
H	-1.451368	-4.117814	-1.411694
H	-1.958276	-2.448958	-1.573912
H	-4.052526	-1.085375	-1.218322
H	-5.101241	-1.815185	0.005731
H	-5.786291	-1.165316	-1.482564
H	-1.934322	-2.217474	0.949329
H	-3.031930	-3.484356	0.404957
H	-1.460662	-3.911685	1.076078
H	2.834429	-4.084882	0.110610

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	1.732346
O2	C11	1.362658
O2	C17	1.417997
O3	C19	1.411101
O3	C13	1.409082
N4	C18	1.445184
N4	C20	1.340314
N4	H43	1.006779
N5	C26	1.320331
N5	C20	1.332676
N6	C26	1.314375
N6	C22	1.342752
C7	C10	1.506580
C7	C8	1.400929
C7	C12	1.391308
C8	C9	1.404531
C8	C15	1.502988
C9	C11	1.398612
C9	C16	1.502770
C10	H27	1.092972
C10	H28	1.093030
C10	C13	1.521629
C11	C14	1.390086
C12	H29	1.084013
C12	C14	1.382593
C13	H31	1.099659
C13	H30	1.096601
C14	H32	1.082207
C15	H35	1.091425
C15	H33	1.092899
C15	H34	1.087267
C16	H37	1.086692
C16	H38	1.091516
C16	H36	1.092912
C17	H39	1.091121
C17	H40	1.091685
C17	C18	1.520850
C18	H41	1.090711
C18	H42	1.089708
C19	H45	1.092348
C19	H44	1.099110
C19	C24	1.518079
C20	C21	1.414553
C21	C22	1.377597
C22	C23	1.497016
C23	H46	1.091964
C23	H47	1.088699
C23	C25	1.526669
C24	H49	1.091181
C24	H50	1.091187
C24	H48	1.090837
C25	H51	1.090783
C25	H53	1.090027
C25	H52	1.089824
C26	H54	1.084940

Solvation input


CPCM Dielectric	-0.02640090Eh
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	-1554.03708135	Eh
Nuclear Repulsion	2715.27926459	Eh
Electronic Energy	-4269.31634594	Eh
One Electron Energy	-7522.30791045	Eh
Two Electron Energy	3252.99156451	Eh
Potential Energy	-3102.42706086	Eh
Kinetic Energy	1548.38997951	Eh
Virial Ratio	2.00364708
Dispersion correction	-0.034173549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.69632	19.88918	0.19286
y	7.21715	-6.37939	0.83776
z	6.28933	-7.55283	-1.26350
μ [Debye]			3.88444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03708135	Eh
Final Single Point Energy	-1554.0712549
CPCM Dielectric	-0.0264009	Eh
Nuclear Repulsion	2715.27926459	Eh
Dispersion correction	-0.034173549	Eh

Report data

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