Pyrimidifen_CONF139_octanol

Title:	Pyrimidifen_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345793
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_CONF139_octanol
Cl	2.872987	-2.992090	-0.614576
O	2.875088	1.719240	-0.362631
O	-4.810522	1.808145	0.413241
N	2.913638	-0.629966	1.232864
N	0.630519	-0.579169	1.563789
N	-0.824768	-2.097674	0.486738
C	-1.216772	2.436338	-0.324779
C	-0.639558	1.591099	-1.284138
C	0.740594	1.342156	-1.269002
C	-2.700227	2.687192	-0.250664
C	1.539754	1.968743	-0.308058
C	-0.389724	3.035677	0.618710
C	-3.430742	1.525694	0.407018
C	0.976893	2.821126	0.631681
C	-1.474045	0.913805	-2.335564
C	1.350546	0.402633	-2.270258
C	3.632268	1.691989	0.831844
C	3.145400	0.657547	1.841378
C	-5.628619	0.726516	0.802138
C	1.694318	-1.134399	0.983522
C	1.501628	-2.249194	0.138506
C	0.221236	-2.705861	-0.091603
C	-0.085679	-3.851740	-1.006030
C	-5.535328	0.374464	2.274730
C	-0.203304	-3.403114	-2.461171
C	-0.554410	-1.079847	1.279932
H	-3.123962	2.869158	-1.241476
H	-2.881426	3.592998	0.333131
H	-0.823673	3.696296	1.360427
H	-3.042201	1.387443	1.424745
H	-3.233445	0.591068	-0.137550
H	1.586476	3.318798	1.374994
H	-1.542060	-0.163307	-2.161561
H	-2.491880	1.294095	-2.377491
H	-1.043748	1.043886	-3.329988
H	0.724565	-0.475959	-2.425113
H	1.471949	0.878411	-3.247306
H	2.332067	0.049537	-1.963373
H	4.646009	1.448999	0.509554
H	3.680732	2.672882	1.316794
H	2.231339	0.977437	2.334668
H	3.910581	0.569737	2.616413
H	3.695484	-1.040885	0.746193
H	-5.402955	-0.160630	0.194004
H	-6.652293	1.023318	0.562560
H	-1.030909	-4.290004	-0.684711
H	0.674842	-4.628925	-0.920747
H	-5.745074	1.241550	2.903365
H	-6.271781	-0.394626	2.513212
H	-4.555952	-0.019434	2.550305
H	-0.475217	-4.247920	-3.094608
H	-0.973893	-2.640332	-2.578328
H	0.735626	-2.997076	-2.837769
H	-1.401798	-0.597554	1.755939

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	1.731950
O2	C17	1.414509
O2	C11	1.359539
O3	C13	1.408407
O3	C19	1.410831
N4	C20	1.342894
N4	H43	1.008457
N4	C18	1.442807
N5	C20	1.332914
N5	C26	1.317312
N6	C26	1.318416
N6	C22	1.341079
C7	C12	1.390463
C7	C8	1.402845
C7	C10	1.506340
C8	C15	1.503527
C8	C9	1.402505
C9	C16	1.502418
C9	C11	1.398099
C10	H28	1.092764
C10	H27	1.092873
C10	C13	1.521603
C11	C14	1.387976
C12	C14	1.383417
C12	H29	1.083916
C13	H30	1.098110
C13	H31	1.099548
C14	H32	1.082489
C15	H34	1.087367
C15	H35	1.091309
C15	H33	1.093194
C16	H37	1.093493
C16	H36	1.089842
C16	H38	1.087308
C17	C18	1.525211
C17	H40	1.095297
C17	H39	1.091140
C18	H42	1.092654
C18	H41	1.086817
C19	C24	1.516961
C19	H44	1.098990
C19	H45	1.092427
C20	C21	1.412073
C21	C22	1.378731
C22	C23	1.497802
C23	C25	1.527264
C23	H47	1.090725
C23	H46	1.090312
C24	H50	1.090997
C24	H49	1.091209
C24	H48	1.091336
C25	H53	1.090084
C25	H52	1.090582
C25	H51	1.090356
C26	H54	1.085014

Solvation input


CPCM Dielectric	-0.02874517Eh
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	-1554.03626918	Eh
Nuclear Repulsion	2694.56922999	Eh
Electronic Energy	-4248.60549917	Eh
One Electron Energy	-7481.65518257	Eh
Two Electron Energy	3233.04968340	Eh
Potential Energy	-3102.43334512	Eh
Kinetic Energy	1548.39707594	Eh
Virial Ratio	2.00364196
Dispersion correction	-0.034031000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.26267	28.77060	1.50793
y	8.59636	-9.11909	-0.52272
z	-3.31221	3.70712	0.39491
μ [Debye]			4.17895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03626918	Eh
Final Single Point Energy	-1554.07030018
CPCM Dielectric	-0.02874517	Eh
Nuclear Repulsion	2694.56922999	Eh
Dispersion correction	-0.034031000	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License