Pyrimidifen_CONF29_octanol

Title:	Pyrimidifen_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345740
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_CONF29_octanol
Cl	0.631430	-1.775998	-2.277988
O	2.894771	2.139400	0.156775
O	-4.877884	1.545611	0.323499
N	3.163221	-0.556682	-1.219214
N	2.805390	-1.189553	0.968960
N	0.825139	-2.286401	1.644828
C	-1.136616	1.112663	0.058083
C	-0.440612	1.202990	1.271296
C	0.921632	1.539069	1.285194
C	-2.585831	0.709152	-0.021630
C	1.577268	1.807546	0.078109
C	-0.459465	1.414020	-1.117681
C	-3.517869	1.895471	0.223011
C	0.877759	1.765321	-1.121330
C	-1.114563	0.912908	2.583243
C	1.660263	1.618033	2.590411
C	3.790245	1.824756	-0.895774
C	4.227530	0.368763	-0.900834
C	-5.470827	1.124569	-0.886760
C	2.391459	-1.155031	-0.296695
C	1.154752	-1.750981	-0.627859
C	0.377547	-2.279153	0.380046
C	-0.969234	-2.887644	0.140626
C	-6.963331	1.007036	-0.685031
C	-0.864247	-4.369139	-0.215110
C	2.013596	-1.758779	1.856097
H	-2.814649	-0.083697	0.694610
H	-2.774990	0.289842	-1.012742
H	-0.987395	1.359139	-2.062541
H	-3.365206	2.643715	-0.568522
H	-3.259420	2.379178	1.168662
H	1.358958	1.986319	-2.064640
H	-2.189789	0.784601	2.490180
H	-0.722063	-0.000566	3.037502
H	-0.951573	1.716698	3.303209
H	2.739053	1.611176	2.461124
H	1.406439	2.532491	3.134287
H	1.407235	0.785414	3.246797
H	3.393720	2.110040	-1.874250
H	4.671699	2.444782	-0.723552
H	4.660658	0.097615	0.059684
H	5.014500	0.263144	-1.650630
H	2.782289	-0.478093	-2.149501
H	-5.067921	0.157473	-1.212885
H	-5.254270	1.843549	-1.689520
H	-1.499787	-2.354558	-0.649408
H	-1.552210	-2.773209	1.055395
H	-7.205254	0.282386	0.094002
H	-7.408538	1.965178	-0.413137
H	-7.435734	0.669868	-1.608282
H	-1.857436	-4.798278	-0.349051
H	-0.308677	-4.523363	-1.140557
H	-0.363115	-4.929765	0.574762
H	2.381893	-1.785222	2.876169

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	1.731305
O2	C11	1.360930
O2	C17	1.417298
O3	C13	1.407885
O3	C19	1.411944
N4	C18	1.445880
N4	C20	1.343384
N4	H43	1.008325
N5	C20	1.332071
N5	C26	1.318320
N6	C22	1.341665
N6	C26	1.317365
C7	C8	1.401594
C7	C12	1.389881
C7	C10	1.506453
C8	C15	1.503184
C8	C9	1.403157
C9	C16	1.501800
C9	C11	1.399640
C10	H27	1.092688
C10	H28	1.092660
C10	C13	1.528364
C11	C14	1.389154
C12	H29	1.083735
C12	C14	1.382604
C13	H31	1.093172
C13	H30	1.099863
C14	H32	1.081770
C15	H35	1.091327
C15	H34	1.093088
C15	H33	1.086846
C16	H38	1.090009
C16	H36	1.086531
C16	H37	1.093829
C17	C18	1.520250
C17	H39	1.093634
C17	H40	1.091354
C18	H42	1.092095
C18	H41	1.087987
C19	H45	1.099206
C19	C24	1.510654
C19	H44	1.097254
C20	C21	1.412186
C21	C22	1.378001
C22	C23	1.497131
C23	H47	1.090761
C23	H46	1.090789
C23	C25	1.527219
C24	H49	1.090950
C24	H50	1.090522
C24	H48	1.091117
C25	H53	1.090565
C25	H51	1.090195
C25	H52	1.090365
C26	H54	1.084845

Solvation input


CPCM Dielectric	-0.02858085Eh
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	-1554.03475438	Eh
Nuclear Repulsion	2719.56204860	Eh
Electronic Energy	-4273.59680298	Eh
One Electron Energy	-7531.62451729	Eh
Two Electron Energy	3258.02771431	Eh
Potential Energy	-3102.43792731	Eh
Kinetic Energy	1548.40317293	Eh
Virial Ratio	2.00363703
Dispersion correction	-0.034824015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.87936	25.61282	0.73346
y	6.81504	-6.59736	0.21768
z	8.05742	-10.08474	-2.02732
μ [Debye]			5.50778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03475438	Eh
Final Single Point Energy	-1554.0695784
CPCM Dielectric	-0.02858085	Eh
Nuclear Repulsion	2719.5620486	Eh
Dispersion correction	-0.034824015	Eh

Report data

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