Pyrimidifen_CONF361_octanol

Title:	Pyrimidifen_CONF361_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345730
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_CONF361_octanol
Cl	-0.187953	-0.348289	-2.134848
O	3.299480	1.810971	0.813493
O	-4.390148	0.753239	0.957013
N	2.668367	-0.250718	-1.192420
N	2.517870	-2.110708	0.146093
N	0.503803	-3.322110	0.388191
C	-0.811737	1.654004	1.446009
C	-0.270537	2.482082	0.454126
C	1.114987	2.509969	0.228858
C	-2.291297	1.575657	1.716703
C	1.952335	1.708923	1.008549
C	0.052303	0.860614	2.194535
C	-3.003119	0.662897	0.728551
C	1.420380	0.884162	1.992288
C	-1.140712	3.346531	-0.413199
C	1.675121	3.384974	-0.855886
C	4.063063	0.623775	0.675938
C	4.003133	0.064846	-0.737425
C	-5.187921	0.018034	0.054036
C	1.935242	-1.254140	-0.693945
C	0.573951	-1.436152	-1.024096
C	-0.117421	-2.482509	-0.453654
C	-1.554899	-2.771045	-0.753144
C	-5.231604	-1.470812	0.342783
C	-1.706092	-3.663900	-1.983014
C	1.776451	-3.089354	0.629897
H	-2.748404	2.567586	1.685482
H	-2.452207	1.194962	2.728212
H	-0.353172	0.217561	2.967144
H	-2.633890	-0.362690	0.858823
H	-2.767005	0.957031	-0.304080
H	2.062450	0.272361	2.613234
H	-0.833224	4.393750	-0.370464
H	-1.075637	3.045562	-1.461858
H	-2.191478	3.311190	-0.136545
H	1.232364	3.147047	-1.826000
H	1.463067	4.440380	-0.668928
H	2.752976	3.287995	-0.955455
H	5.096723	0.894906	0.897728
H	3.767330	-0.135570	1.402313
H	4.641286	-0.819204	-0.784341
H	4.411768	0.790278	-1.439730
H	2.205466	0.436506	-1.762606
H	-4.855797	0.188816	-0.979211
H	-6.196022	0.431956	0.133784
H	-2.113137	-1.846280	-0.899871
H	-1.982955	-3.272394	0.115520
H	-5.932016	-1.955790	-0.339203
H	-4.261730	-1.951494	0.207656
H	-5.571569	-1.666184	1.361336
H	-1.312588	-3.184980	-2.879870
H	-1.183854	-4.611641	-1.849627
H	-2.758315	-3.885923	-2.160606
H	2.275437	-3.774379	1.307081

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	1.731391
O2	C17	1.418244
O2	C11	1.365013
O3	C13	1.408618
O3	C19	1.411501
N4	H43	1.005816
N4	C18	1.445061
N4	C20	1.338957
N5	C26	1.319665
N5	C20	1.333727
N6	C22	1.341474
N6	C26	1.316142
C7	C8	1.400872
C7	C10	1.506158
C7	C12	1.391519
C8	C9	1.403994
C8	C15	1.502241
C9	C16	1.502016
C9	C11	1.396691
C10	C13	1.521928
C10	H28	1.092690
C10	H27	1.092632
C11	C14	1.389586
C12	C14	1.383146
C12	H29	1.083906
C13	H31	1.099360
C13	H30	1.097784
C14	H32	1.082649
C15	H33	1.092265
C15	H34	1.092933
C15	H35	1.087150
C16	H38	1.086780
C16	H36	1.092595
C16	H37	1.092612
C17	H39	1.091401
C17	H40	1.091643
C17	C18	1.521048
C18	H41	1.091322
C18	H42	1.089250
C19	H44	1.098668
C19	C24	1.517216
C19	H45	1.092684
C20	C21	1.412530
C21	C22	1.377774
C22	C23	1.496426
C23	C25	1.527295
C23	H46	1.090114
C23	H47	1.090486
C24	H48	1.091277
C24	H49	1.090857
C24	H50	1.091420
C25	H53	1.089957
C25	H51	1.090211
C25	H52	1.090292
C26	H54	1.084815

Solvation input


CPCM Dielectric	-0.02691597Eh
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	-1554.03704999	Eh
Nuclear Repulsion	2722.84876399	Eh
Electronic Energy	-4276.88581397	Eh
One Electron Energy	-7537.50292926	Eh
Two Electron Energy	3260.61711529	Eh
Potential Energy	-3102.43810460	Eh
Kinetic Energy	1548.40105461	Eh
Virial Ratio	2.00363988
Dispersion correction	-0.034062599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.80110	20.22366	0.42256
y	2.81584	-2.53514	0.28070
z	0.79530	-2.24379	-1.44849
μ [Debye]			3.90104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03704999	Eh
Final Single Point Energy	-1554.07111259
CPCM Dielectric	-0.02691597	Eh
Nuclear Repulsion	2722.84876399	Eh
Dispersion correction	-0.034062599	Eh

Report data

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