Pyrimidifen_CONF234_octanol

Title:	Pyrimidifen_CONF234_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345763
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_CONF234_octanol
Cl	-0.031499	-1.298595	-2.105717
O	3.044131	1.836283	0.248771
O	-4.585952	0.486183	-0.036164
N	2.795366	-0.409441	-1.585649
N	3.036761	-1.620452	0.363636
N	1.261452	-2.884040	1.276480
C	-1.119307	1.911144	0.369146
C	-0.369683	1.399331	1.437081
C	1.033123	1.376738	1.377406
C	-2.624835	1.925628	0.350952
C	1.683618	1.854902	0.232872
C	-0.438270	2.389109	-0.743992
C	-3.181576	0.565692	-0.071095
C	0.941692	2.366580	-0.825497
C	-1.034036	0.844102	2.665742
C	1.817316	0.858329	2.550248
C	3.787262	1.767603	-0.953613
C	4.019755	0.330885	-1.401961
C	-5.242598	1.181550	-1.075404
C	2.278103	-1.239901	-0.665826
C	0.958663	-1.729473	-0.752669
C	0.468294	-2.531935	0.258156
C	-0.952861	-3.013919	0.262287
C	-6.716396	0.850524	-1.029915
C	-1.375978	-3.732468	1.530869
C	2.495899	-2.422227	1.257739
H	-2.956338	2.693580	-0.351994
H	-3.039988	2.200600	1.323383
H	-1.002018	2.795503	-1.576027
H	-2.815251	-0.206955	0.610470
H	-2.802005	0.315591	-1.072165
H	1.414320	2.761580	-1.714037
H	-0.844941	-0.227365	2.769638
H	-0.654950	1.315273	3.574797
H	-2.112767	0.978015	2.662319
H	1.735295	1.534777	3.405312
H	1.445644	-0.110783	2.885708
H	2.875057	0.743650	2.331864
H	3.334423	2.352283	-1.756603
H	4.755555	2.225596	-0.743857
H	4.640266	-0.195036	-0.680443
H	4.569990	0.356982	-2.344982
H	2.183942	-0.096079	-2.323303
H	-4.821911	0.896374	-2.049859
H	-5.106811	2.266033	-0.978832
H	-1.104049	-3.665133	-0.604260
H	-1.609042	-2.155947	0.092050
H	-6.892777	-0.215572	-1.179885
H	-7.161434	1.141328	-0.077008
H	-7.241528	1.390118	-1.818593
H	-0.804375	-4.643843	1.699585
H	-1.261166	-3.099995	2.411315
H	-2.428270	-4.008046	1.458956
H	3.140574	-2.728954	2.074644

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	1.731131
O2	C11	1.360733
O2	C17	1.415164
O3	C13	1.407059
O3	C19	1.412352
N4	C20	1.342870
N4	C18	1.442551
N4	H43	1.008052
N5	C20	1.334231
N5	C26	1.317116
N6	C26	1.318136
N6	C22	1.337932
C7	C12	1.389726
C7	C10	1.505708
C7	C8	1.401561
C8	C9	1.404256
C8	C15	1.503081
C9	C16	1.503085
C9	C11	1.400622
C10	H27	1.092601
C10	H28	1.092513
C10	C13	1.528892
C11	C14	1.390113
C12	C14	1.382550
C12	H29	1.084090
C13	H31	1.099439
C13	H30	1.093484
C14	H32	1.081159
C15	H35	1.087017
C15	H34	1.091828
C15	H33	1.092974
C16	H36	1.093364
C16	H38	1.086121
C16	H37	1.090803
C17	H39	1.091653
C17	H40	1.091488
C17	C18	1.522901
C18	H42	1.092121
C18	H41	1.087297
C19	H45	1.097209
C19	C24	1.511201
C19	H44	1.099029
C20	C21	1.410016
C21	C22	1.380643
C22	C23	1.500669
C23	C25	1.518104
C23	H47	1.093467
C23	H46	1.094459
C24	H50	1.090384
C24	H49	1.091173
C24	H48	1.090945
C25	H52	1.090133
C25	H53	1.090153
C25	H51	1.088944
C26	H54	1.084906

Solvation input


CPCM Dielectric	-0.02866560Eh
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	-1554.03574487	Eh
Nuclear Repulsion	2708.73020652	Eh
Electronic Energy	-4262.76595139	Eh
One Electron Energy	-7509.88788465	Eh
Two Electron Energy	3247.12193326	Eh
Potential Energy	-3102.42355383	Eh
Kinetic Energy	1548.38780896	Eh
Virial Ratio	2.00364762
Dispersion correction	-0.033524603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.37810	23.71804	0.33994
y	6.97600	-5.87505	1.10095
z	10.69693	-12.51323	-1.81630
μ [Debye]			5.46729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03574487	Eh
Final Single Point Energy	-1554.06926947
CPCM Dielectric	-0.0286656	Eh
Nuclear Repulsion	2708.73020652	Eh
Dispersion correction	-0.033524603	Eh

Report data

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