Pyrimidifen_CONF422_octanol

Title:	Pyrimidifen_CONF422_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345726
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_CONF422_octanol
Cl	1.253097	-0.348175	-2.680397
O	2.409305	1.549026	1.743358
O	-3.918903	1.734687	1.531638
N	3.100572	-0.408344	-0.305712
N	2.062859	-2.180147	0.725030
N	0.078613	-3.138585	-0.125479
C	-1.391454	0.942162	0.148824
C	-0.507098	1.854071	-0.440840
C	0.782038	2.037751	0.088564
C	-2.777269	0.683676	-0.378704
C	1.163238	1.328762	1.228873
C	-0.981379	0.263090	1.293096
C	-3.807401	1.690381	0.129294
C	0.272293	0.455117	1.841506
C	-0.881657	2.643019	-1.663159
C	1.738490	2.972959	-0.591457
C	3.213060	0.420269	2.053363
C	3.945158	-0.125725	0.835010
C	-4.605205	0.637718	2.096266
C	2.116972	-1.319778	-0.291368
C	1.140151	-1.395770	-1.306757
C	0.112397	-2.304509	-1.175815
C	-0.985877	-2.449067	-2.182576
C	-4.726693	0.848690	3.586912
C	-0.595908	-3.420919	-3.294653
C	1.062276	-3.038915	0.744408
H	-3.083330	-0.329270	-0.104926
H	-2.805574	0.706287	-1.470201
H	-1.657137	-0.440773	1.765185
H	-4.781953	1.472944	-0.330671
H	-3.522307	2.697596	-0.186711
H	0.547796	-0.079353	2.741717
H	-1.894831	2.448501	-2.004380
H	-0.807127	3.717250	-1.481063
H	-0.214220	2.422269	-2.499270
H	2.718180	2.985260	-0.121674
H	1.880402	2.699564	-1.639582
H	1.367053	4.000492	-0.587738
H	3.959032	0.759631	2.774138
H	2.631905	-0.364820	2.538602
H	4.488896	-1.021968	1.141575
H	4.688100	0.594440	0.494143
H	3.064730	0.302699	-1.018195
H	-4.081197	-0.306750	1.902404
H	-5.603209	0.541095	1.645772
H	-1.252077	-1.481583	-2.610532
H	-1.867635	-2.825711	-1.662481
H	-3.746389	0.912848	4.061800
H	-5.282149	1.758010	3.821245
H	-5.258205	0.008800	4.035568
H	-0.361246	-4.406148	-2.889939
H	-1.416298	-3.538016	-4.003142
H	0.274708	-3.069326	-3.849290
H	1.044517	-3.730782	1.579775

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	1.731213
O2	C17	1.419936
O2	C11	1.365977
O3	C13	1.407467
O3	C19	1.411792
N4	C20	1.341039
N4	C18	1.447220
N4	H43	1.007223
N5	C26	1.318721
N5	C20	1.332752
N6	C26	1.316902
N6	C22	1.341652
C7	C10	1.505186
C7	C8	1.400488
C7	C12	1.392357
C8	C15	1.502264
C8	C9	1.405659
C9	C16	1.500614
C9	C11	1.395809
C10	H28	1.092098
C10	C13	1.527314
C10	H27	1.093018
C11	C14	1.390093
C12	H29	1.083947
C12	C14	1.381782
C13	H31	1.093444
C13	H30	1.099363
C14	H32	1.082562
C15	H35	1.092376
C15	H34	1.092102
C15	H33	1.086642
C16	H37	1.092451
C16	H38	1.092613
C16	H36	1.086573
C17	H39	1.091402
C17	H40	1.090671
C17	C18	1.522649
C18	H41	1.092193
C18	H42	1.089399
C19	H44	1.097354
C19	H45	1.099224
C19	C24	1.510395
C20	C21	1.411017
C21	C22	1.378126
C22	C23	1.496887
C23	C25	1.527510
C23	H47	1.090806
C23	H46	1.090887
C24	H49	1.091012
C24	H48	1.091160
C24	H50	1.090510
C25	H51	1.090658
C25	H52	1.090279
C25	H53	1.090510
C26	H54	1.084820

Solvation input


CPCM Dielectric	-0.02893812Eh
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	-1554.03498220	Eh
Nuclear Repulsion	2746.67924229	Eh
Electronic Energy	-4300.71422448	Eh
One Electron Energy	-7586.01719193	Eh
Two Electron Energy	3285.30296745	Eh
Potential Energy	-3102.44293179	Eh
Kinetic Energy	1548.40794959	Eh
Virial Ratio	2.00363408
Dispersion correction	-0.035218465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.60840	21.98130	0.37290
y	6.57509	-6.49575	0.07934
z	5.81322	-6.81290	-0.99968
μ [Debye]			2.71949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.0349822	Eh
Final Single Point Energy	-1554.07020066
CPCM Dielectric	-0.02893812	Eh
Nuclear Repulsion	2746.67924229	Eh
Dispersion correction	-0.035218465	Eh

Report data

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