Pyrimidifen_CONF415_octanol

Title:	Pyrimidifen_CONF415_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345727
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_CONF415_octanol
Cl	0.098364	-1.723444	1.304538
O	3.108707	2.000037	0.155632
O	-3.285010	0.383671	0.843553
N	2.769468	-0.882054	0.225090
N	2.247064	-1.266133	-1.979736
N	0.102028	-1.995546	-2.648110
C	-1.047176	2.239749	0.010793
C	-0.378209	2.120848	1.235752
C	1.022268	1.994455	1.270482
C	-2.534353	2.463059	-0.115110
C	1.746162	2.000019	0.076339
C	-0.293887	2.199658	-1.160483
C	-3.379612	1.212172	-0.288809
C	1.083478	2.086806	-1.142643
C	-1.108438	2.131097	2.548596
C	1.722227	1.853273	2.591340
C	3.859340	1.151202	-0.695685
C	4.021822	-0.238738	-0.099028
C	-4.298302	-0.597049	0.895459
C	1.878602	-1.268177	-0.698417
C	0.569400	-1.671736	-0.360360
C	-0.304159	-2.013181	-1.369925
C	-1.714360	-2.438583	-1.113401
C	-4.047569	-1.514117	2.068503
C	-1.815743	-3.939187	-0.850586
C	1.348120	-1.635637	-2.872294
H	-2.715998	3.075719	-1.001889
H	-2.921700	3.043046	0.724794
H	-0.796475	2.294788	-2.116471
H	-3.066584	0.668360	-1.192154
H	-4.421300	1.522255	-0.452598
H	1.630499	2.103958	-2.076632
H	-2.186206	2.198675	2.439774
H	-0.904629	1.223005	3.121808
H	-0.790969	2.970027	3.173557
H	2.801333	1.781070	2.487356
H	1.517149	2.701277	3.248476
H	1.383285	0.960584	3.122579
H	3.427369	1.091142	-1.695940
H	4.846757	1.604624	-0.799089
H	4.594263	-0.181604	0.826049
H	4.598754	-0.849924	-0.795412
H	2.452486	-0.801603	1.177476
H	-4.326639	-1.179271	-0.035939
H	-5.282718	-0.118094	0.993367
H	-2.308105	-2.181203	-1.991496
H	-2.125961	-1.886075	-0.269844
H	-3.104400	-2.052933	1.964147
H	-4.024155	-0.962640	3.009677
H	-4.846333	-2.253172	2.135369
H	-1.438597	-4.514142	-1.697088
H	-1.251566	-4.233619	0.034828
H	-2.855854	-4.224872	-0.691286
H	1.675573	-1.635653	-3.906493

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	1.731021
O2	C11	1.364850
O2	C17	1.417290
O3	C13	1.406274
O3	C19	1.411122
N4	C20	1.339999
N4	C18	1.444749
N4	H43	1.006970
N5	C20	1.333247
N5	C26	1.319581
N6	C26	1.316259
N6	C22	1.341289
C7	C8	1.400778
C7	C10	1.509110
C7	C12	1.393176
C8	C9	1.406598
C8	C15	1.502298
C9	C11	1.396435
C9	C16	1.501513
C10	H27	1.093034
C10	C13	1.519655
C10	H28	1.091724
C11	C14	1.390180
C12	C14	1.382096
C12	H29	1.084231
C13	H31	1.099132
C13	H30	1.099886
C14	H32	1.082526
C15	H35	1.093237
C15	H34	1.093042
C15	H33	1.085354
C16	H38	1.092699
C16	H36	1.086506
C16	H37	1.092243
C17	H39	1.091199
C17	H40	1.091456
C17	C18	1.521293
C18	H41	1.089367
C18	H42	1.091490
C19	H45	1.099117
C19	H44	1.098766
C19	C24	1.509938
C20	C21	1.411082
C21	C22	1.378010
C22	C23	1.495138
C23	C25	1.526815
C23	H46	1.090793
C23	H47	1.089160
C24	H49	1.091093
C24	H50	1.090274
C24	H48	1.091229
C25	H51	1.090586
C25	H53	1.090332
C25	H52	1.090387
C26	H54	1.084801

Solvation input


CPCM Dielectric	-0.02691833Eh
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	-1554.03738376	Eh
Nuclear Repulsion	2771.24393807	Eh
Electronic Energy	-4325.28132183	Eh
One Electron Energy	-7635.66062318	Eh
Two Electron Energy	3310.37930136	Eh
Potential Energy	-3102.43792103	Eh
Kinetic Energy	1548.40053728	Eh
Virial Ratio	2.00364043
Dispersion correction	-0.035371213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.79048	19.56652	-0.22396
y	2.95119	-3.04589	-0.09470
z	6.74368	-6.12822	0.61546
μ [Debye]			1.68203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03738376	Eh
Final Single Point Energy	-1554.07275497
CPCM Dielectric	-0.02691833	Eh
Nuclear Repulsion	2771.24393807	Eh
Dispersion correction	-0.035371213	Eh

Report data

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