Pyrimidifen_CONF273_octanol

Title:	Pyrimidifen_CONF273_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345747
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_CONF273_octanol
Cl	0.082915	-1.278138	-2.358199
O	3.228284	2.203165	0.140879
O	-4.309397	0.408621	-0.313465
N	2.797772	-0.478569	-1.351353
N	2.506661	-1.356195	0.763711
N	0.470465	-2.360791	1.423163
C	-0.855225	1.526636	0.564387
C	0.009794	1.434127	1.664978
C	1.385902	1.654284	1.514445
C	-2.307694	1.149442	0.715710
C	1.882790	2.006113	0.254774
C	-0.331404	1.930481	-0.658095
C	-3.064272	1.001702	-0.591505
C	1.020285	2.181731	-0.816558
C	-0.538076	1.043732	3.009621
C	2.314311	1.497330	2.685717
C	3.911885	1.715649	-1.000287
C	4.037047	0.199677	-1.049821
C	-5.067042	0.145935	-1.473300
C	2.025824	-1.112438	-0.456800
C	0.717288	-1.538668	-0.768429
C	-0.045412	-2.149068	0.206609
C	-1.456580	-2.588507	-0.056597
C	-6.308743	-0.625462	-1.092185
C	-2.188612	-3.146279	1.149932
C	1.712871	-1.965114	1.620826
H	-2.827149	1.874930	1.351367
H	-2.367287	0.193593	1.246263
H	-0.972975	2.045033	-1.521997
H	-2.494391	0.374578	-1.292029
H	-3.200490	1.978183	-1.078115
H	1.388931	2.491622	-1.785900
H	-0.583865	-0.043100	3.124605
H	0.068395	1.425999	3.828422
H	-1.548388	1.421638	3.162765
H	3.358909	1.494628	2.386474
H	2.189294	2.309866	3.406187
H	2.130466	0.567187	3.224041
H	3.472775	2.089547	-1.930850
H	4.916327	2.136997	-0.936441
H	4.434341	-0.181132	-0.111207
H	4.764866	-0.040567	-1.828513
H	2.384723	-0.263684	-2.245179
H	-4.473563	-0.434979	-2.193215
H	-5.341508	1.083357	-1.976894
H	-1.442215	-3.333297	-0.858669
H	-2.017038	-1.743669	-0.465550
H	-6.904774	-0.829317	-1.982084
H	-6.056998	-1.583092	-0.633677
H	-6.932788	-0.064508	-0.395003
H	-2.243581	-2.424429	1.964667
H	-3.210169	-3.402175	0.867774
H	-1.715888	-4.048398	1.536553
H	2.130472	-2.156386	2.603829

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	1.731379
O2	C11	1.364608
O2	C17	1.416772
O3	C19	1.410052
O3	C13	1.406907
N4	C20	1.340865
N4	C18	1.444556
N4	H43	1.007824
N5	C20	1.334267
N5	C26	1.317396
N6	C22	1.338267
N6	C26	1.318789
C7	C10	1.508257
C7	C12	1.389943
C7	C8	1.402896
C8	C9	1.401714
C8	C15	1.503541
C9	C11	1.399090
C9	C16	1.502816
C10	H27	1.095548
C10	H28	1.094845
C10	C13	1.517580
C11	C14	1.386546
C12	H29	1.082156
C12	C14	1.383944
C13	H30	1.099447
C13	H31	1.099482
C14	H32	1.082385
C15	H35	1.089494
C15	H33	1.093856
C15	H34	1.088288
C16	H37	1.093124
C16	H36	1.086618
C16	H38	1.090302
C17	H39	1.094790
C17	H40	1.091107
C17	C18	1.521936
C18	H42	1.092611
C18	H41	1.088051
C19	H45	1.098953
C19	H44	1.099071
C19	C24	1.510670
C20	C21	1.411046
C21	C22	1.380217
C22	C23	1.501259
C23	C25	1.517463
C23	H47	1.093209
C23	H46	1.094641
C24	H50	1.090947
C24	H48	1.090289
C24	H49	1.091174
C25	H53	1.089386
C25	H51	1.089900
C25	H52	1.090264
C26	H54	1.085021

Solvation input


CPCM Dielectric	-0.02785461Eh
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	-1554.03415295	Eh
Nuclear Repulsion	2756.09356039	Eh
Electronic Energy	-4310.12771334	Eh
One Electron Energy	-7604.76546664	Eh
Two Electron Energy	3294.63775330	Eh
Potential Energy	-3102.42299963	Eh
Kinetic Energy	1548.38884668	Eh
Virial Ratio	2.00364592
Dispersion correction	-0.035831913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.12332	22.56373	0.44042
y	3.20390	-2.87053	0.33337
z	10.30504	-12.27206	-1.96703
μ [Debye]			5.19317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03415295	Eh
Final Single Point Energy	-1554.06998487
CPCM Dielectric	-0.02785461	Eh
Nuclear Repulsion	2756.09356039	Eh
Dispersion correction	-0.035831913	Eh

Report data

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