Pyrimidifen_CONF143_octanol

Title:	Pyrimidifen_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345790
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_CONF143_octanol
Cl	2.865709	-2.883162	-0.604619
O	2.845621	1.647449	-0.758763
O	-4.674103	1.596348	0.997446
N	3.113343	-0.444595	1.130494
N	0.885278	-0.388590	1.730417
N	-0.687436	-1.918515	0.852307
C	-1.240463	2.302906	-0.380652
C	-0.739373	1.369960	-1.300963
C	0.642121	1.152679	-1.410395
C	-2.714558	2.524075	-0.166380
C	1.516809	1.885569	-0.601041
C	-0.338651	3.016315	0.400783
C	-3.304048	1.429080	0.723240
C	1.027177	2.824027	0.296965
C	-1.656557	0.564079	-2.177697
C	1.171576	0.144831	-2.390774
C	3.723322	1.805628	0.339467
C	3.379257	0.916667	1.531918
C	-5.537728	1.221245	-0.054730
C	1.875154	-0.962648	1.046551
C	1.587937	-2.102103	0.265311
C	0.283486	-2.537994	0.166390
C	-0.123774	-3.704705	-0.679102
C	-6.964094	1.291941	0.438764
C	0.033066	-5.028941	0.064465
C	-0.323463	-0.896479	1.602365
H	-3.247668	2.573974	-1.118653
H	-2.867388	3.489478	0.322121
H	-0.712177	3.745231	1.110711
H	-2.792346	1.449385	1.689363
H	-3.115957	0.439597	0.282639
H	1.693553	3.407421	0.919291
H	-1.637439	-0.494787	-1.907559
H	-2.692809	0.888198	-2.118229
H	-1.361491	0.625315	-3.226784
H	1.138225	0.530600	-3.413847
H	2.203065	-0.132374	-2.188074
H	0.581523	-0.772022	-2.384255
H	4.704776	1.535103	-0.053161
H	3.791202	2.846983	0.671934
H	2.517709	1.290112	2.079490
H	4.228493	0.944545	2.218524
H	3.834663	-0.891247	0.585224
H	-5.305844	0.201505	-0.392394
H	-5.415739	1.877131	-0.926087
H	0.453607	-3.730609	-1.604308
H	-1.169169	-3.563907	-0.956066
H	-7.648032	1.008317	-0.361724
H	-7.131253	0.613301	1.276585
H	-7.226774	2.301788	0.757691
H	-0.563724	-5.041739	0.977147
H	-0.300239	-5.856319	-0.562196
H	1.070927	-5.219095	0.338877
H	-1.107444	-0.411583	2.173880

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	1.731916
O2	C17	1.414740
O2	C11	1.359161
O3	C19	1.411958
O3	C13	1.407202
N4	C20	1.344819
N4	H43	1.008524
N4	C18	1.443913
N5	C20	1.333068
N5	C26	1.317347
N6	C26	1.318947
N6	C22	1.340495
C7	C12	1.390273
C7	C10	1.505916
C7	C8	1.403015
C8	C15	1.503108
C8	C9	1.402752
C9	C16	1.502406
C9	C11	1.399021
C10	H27	1.092483
C10	H28	1.092700
C10	C13	1.529031
C11	C14	1.388113
C12	H29	1.083899
C12	C14	1.383199
C13	H30	1.093455
C13	H31	1.099356
C14	H32	1.082449
C15	H33	1.092949
C15	H34	1.087386
C15	H35	1.091511
C16	H36	1.093896
C16	H38	1.090332
C16	H37	1.087152
C17	C18	1.526621
C17	H40	1.095245
C17	H39	1.091143
C18	H42	1.092432
C18	H41	1.086996
C19	H45	1.097420
C19	C24	1.510978
C19	H44	1.098934
C20	C21	1.411094
C21	C22	1.378905
C22	C23	1.497308
C23	H46	1.090892
C23	C25	1.526791
C23	H47	1.090589
C24	H50	1.091103
C24	H48	1.090410
C24	H49	1.091072
C25	H52	1.090115
C25	H53	1.090237
C25	H51	1.090555
C26	H54	1.084610

Solvation input


CPCM Dielectric	-0.02902580Eh
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	-1554.03620174	Eh
Nuclear Repulsion	2684.20673134	Eh
Electronic Energy	-4238.24293308	Eh
One Electron Energy	-7460.94796700	Eh
Two Electron Energy	3222.70503391	Eh
Potential Energy	-3102.43016736	Eh
Kinetic Energy	1548.39396561	Eh
Virial Ratio	2.00364393
Dispersion correction	-0.033779957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.05850	31.50349	1.44499
y	7.23227	-7.31579	-0.08352
z	-4.68697	4.07833	-0.60864
μ [Debye]			3.99104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03620174	Eh
Final Single Point Energy	-1554.0699817
CPCM Dielectric	-0.0290258	Eh
Nuclear Repulsion	2684.20673134	Eh
Dispersion correction	-0.033779957	Eh

Report data

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