Pyrimidifen_CONF543_octanol

Title:	Pyrimidifen_CONF543_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345703
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_CONF543_octanol
Cl	1.470541	-1.743226	1.995899
O	2.670517	2.242599	-0.618629
O	-3.992063	1.252419	-0.713151
N	3.110905	-0.598582	-0.243654
N	1.666041	-1.233823	-1.917368
N	-0.421186	-2.239112	-1.446472
C	-1.171537	1.249387	0.652911
C	-0.149438	1.498821	1.582011
C	1.150522	1.806348	1.154303
C	-2.526702	0.784397	1.134254
C	1.404914	1.919793	-0.215373
C	-0.887645	1.401941	-0.699375
C	-3.464648	0.219702	0.086122
C	0.379379	1.749055	-1.133531
C	-0.438231	1.384683	3.053083
C	2.260412	1.981200	2.152395
C	3.256820	1.464641	-1.650522
C	3.934351	0.207751	-1.116940
C	-4.810154	0.771246	-1.755772
C	1.962418	-1.178929	-0.618996
C	1.055920	-1.725221	0.315578
C	-0.144348	-2.229072	-0.133534
C	-1.173253	-2.818720	0.780154
C	-5.309278	1.935487	-2.578613
C	-0.915063	-4.304295	1.023556
C	0.503553	-1.760832	-2.253238
H	-3.043561	1.588416	1.670714
H	-2.383099	-0.005046	1.877320
H	-1.658062	1.260064	-1.444183
H	-4.278666	-0.315598	0.594981
H	-2.941739	-0.523459	-0.533719
H	0.557436	1.875823	-2.193845
H	-0.339654	0.352793	3.401534
H	0.237137	1.990449	3.654136
H	-1.450076	1.707778	3.295273
H	2.153566	2.910578	2.717322
H	2.272297	1.169529	2.880312
H	3.238734	2.009385	1.679248
H	2.529905	1.207078	-2.421337
H	4.017475	2.089226	-2.122430
H	4.816782	0.477748	-0.537992
H	4.282088	-0.377569	-1.971153
H	3.273371	-0.489245	0.744047
H	-5.660053	0.206016	-1.347398
H	-4.248582	0.074438	-2.393693
H	-2.150873	-2.690749	0.313694
H	-1.198210	-2.286194	1.731666
H	-5.937570	1.569936	-3.391358
H	-5.907207	2.624157	-1.980051
H	-4.483705	2.494151	-3.022239
H	-0.917930	-4.862034	0.086543
H	0.045483	-4.472112	1.511460
H	-1.690490	-4.725043	1.664070
H	0.285178	-1.794205	-3.315291

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	1.730813
O2	C11	1.366956
O2	C17	1.419075
O3	C19	1.409914
O3	C13	1.408371
N4	H43	1.006928
N4	C20	1.340413
N4	C18	1.445982
N5	C20	1.332900
N5	C26	1.319820
N6	C26	1.317105
N6	C22	1.341844
C7	C8	1.403613
C7	C12	1.390160
C7	C10	1.511416
C8	C9	1.402641
C8	C15	1.503490
C9	C11	1.397711
C9	C16	1.502869
C10	H27	1.096074
C10	H28	1.093613
C10	C13	1.515653
C11	C14	1.387043
C12	H29	1.080930
C12	C14	1.383593
C13	H31	1.099966
C13	H30	1.099140
C14	H32	1.082608
C15	H33	1.093587
C15	H35	1.089439
C15	H34	1.088273
C16	H37	1.090328
C16	H36	1.092841
C16	H38	1.087095
C17	H40	1.091513
C17	H39	1.090367
C17	C18	1.524313
C18	H41	1.089387
C18	H42	1.092337
C19	C24	1.510513
C19	H44	1.099356
C19	H45	1.099021
C20	C21	1.411950
C21	C22	1.377030
C22	C23	1.497049
C23	H46	1.090735
C23	H47	1.090680
C23	C25	1.527364
C24	H49	1.090900
C24	H48	1.090382
C24	H50	1.091091
C25	H53	1.090217
C25	H51	1.090447
C25	H52	1.090349
C26	H54	1.084785

Solvation input


CPCM Dielectric	-0.02663137Eh
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	-1554.03470719	Eh
Nuclear Repulsion	2763.31445265	Eh
Electronic Energy	-4317.34915985	Eh
One Electron Energy	-7619.28657083	Eh
Two Electron Energy	3301.93741098	Eh
Potential Energy	-3102.43611087	Eh
Kinetic Energy	1548.40140368	Eh
Virial Ratio	2.00363814
Dispersion correction	-0.035816023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.95224	22.57851	0.62627
y	5.74060	-6.42223	-0.68163
z	-1.47126	2.12456	0.65331
μ [Debye]			2.87980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03470719	Eh
Final Single Point Energy	-1554.07052322
CPCM Dielectric	-0.02663137	Eh
Nuclear Repulsion	2763.31445265	Eh
Dispersion correction	-0.035816023	Eh

Report data

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