Pyrimidifen_CONF7_octanol

Title:	Pyrimidifen_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345695
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_CONF7_octanol
Cl	2.390794	-2.959912	0.872125
O	2.865633	1.598212	0.507953
O	-3.538815	0.885825	-0.520179
N	2.907191	-0.731447	-1.083363
N	0.706420	-0.509580	-1.730025
N	-1.008905	-1.861042	-0.836316
C	-1.148369	2.611668	0.145445
C	-0.703390	1.786680	1.189028
C	0.656230	1.452282	1.295850
C	-2.587043	3.035192	-0.023608
C	1.561392	1.940589	0.344864
C	-0.217584	3.084498	-0.772389
C	-3.386260	2.195410	-1.007567
C	1.124680	2.763816	-0.684169
C	-1.668013	1.283870	2.229276
C	1.137812	0.578461	2.421797
C	3.737753	1.538737	-0.602726
C	3.314376	0.526355	-1.663170
C	-4.387530	0.084814	-1.314519
C	1.625145	-1.120097	-0.981627
C	1.217451	-2.166556	-0.125354
C	-0.116235	-2.514956	-0.080148
C	-0.659127	-3.576734	0.826062
C	-4.605258	-1.242256	-0.625278
C	-1.022626	-3.010863	2.197065
C	-0.544815	-0.900778	-1.610387
H	-2.604801	4.058486	-0.407814
H	-3.112445	3.068445	0.932664
H	-0.546599	3.734546	-1.575418
H	-2.888245	2.193825	-1.988452
H	-4.369428	2.665544	-1.156084
H	1.814326	3.165696	-1.415202
H	-1.795316	2.013760	3.034461
H	-2.652596	1.084594	1.814567
H	-1.328345	0.360768	2.695297
H	0.899920	1.015143	3.394069
H	0.665238	-0.405406	2.396741
H	2.211318	0.416998	2.396449
H	3.881803	2.517227	-1.073580
H	4.699268	1.248736	-0.176653
H	4.168726	0.371628	-2.326226
H	2.500472	0.901143	-2.277449
H	3.578642	-1.184931	-0.482770
H	-3.951161	-0.071998	-2.310574
H	-5.351922	0.589469	-1.469735
H	0.052190	-4.395312	0.939966
H	-1.552384	-3.989969	0.356160
H	-3.665444	-1.778690	-0.492614
H	-5.071267	-1.109375	0.352341
H	-5.266831	-1.866707	-1.226810
H	-1.464611	-3.788125	2.821004
H	-0.146864	-2.626320	2.720410
H	-1.749025	-2.201607	2.110493
H	-1.270844	-0.376932	-2.223034

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	1.732372
O2	C11	1.358258
O2	C17	1.413414
O3	C13	1.405643
O3	C19	1.411705
N4	C18	1.443621
N4	H43	1.008566
N4	C20	1.343518
N5	C26	1.316411
N5	C20	1.332999
N6	C26	1.317829
N6	C22	1.340244
C7	C10	1.509216
C7	C8	1.402739
C7	C12	1.390089
C8	C15	1.505135
C8	C9	1.404208
C9	C16	1.504407
C9	C11	1.400763
C10	H28	1.091609
C10	C13	1.520578
C10	H27	1.093188
C11	C14	1.388283
C12	H29	1.084283
C12	C14	1.382857
C13	H30	1.100071
C13	H31	1.099865
C14	H32	1.082372
C15	H35	1.088424
C15	H33	1.094198
C15	H34	1.086783
C16	H36	1.092061
C16	H37	1.091764
C16	H38	1.085877
C17	C18	1.526010
C17	H40	1.090940
C17	H39	1.095398
C18	H42	1.086391
C18	H41	1.092473
C19	H44	1.098696
C19	C24	1.511150
C19	H45	1.099464
C20	C21	1.412266
C21	C22	1.379183
C22	C23	1.497772
C23	C25	1.527086
C23	H47	1.090632
C23	H46	1.090420
C24	H48	1.090235
C24	H50	1.090623
C24	H49	1.091128
C25	H51	1.090315
C25	H53	1.090892
C25	H52	1.090285
C26	H54	1.084836

Solvation input


CPCM Dielectric	-0.02844660Eh
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	-1554.03591073	Eh
Nuclear Repulsion	2755.65284207	Eh
Electronic Energy	-4309.68875280	Eh
One Electron Energy	-7605.38365094	Eh
Two Electron Energy	3295.69489814	Eh
Potential Energy	-3102.42556228	Eh
Kinetic Energy	1548.38965155	Eh
Virial Ratio	2.00364654
Dispersion correction	-0.035454387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.40295	27.28968	0.88673
y	9.43448	-9.11562	0.31886
z	3.91110	-4.44092	-0.52982
μ [Debye]			2.74781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03591073	Eh
Final Single Point Energy	-1554.07136511
CPCM Dielectric	-0.0284466	Eh
Nuclear Repulsion	2755.65284207	Eh
Dispersion correction	-0.035454387	Eh

Report data

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