Pyrimidifen_CONF148_octanol

Title:	Pyrimidifen_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345787
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_CONF148_octanol
Cl	2.761917	-2.682802	1.238893
O	2.858445	1.768521	0.483704
O	-4.654446	1.312897	-1.316400
N	3.175470	-0.645562	-0.934898
N	0.984269	-0.665565	-1.652875
N	-0.680268	-1.952518	-0.578821
C	-1.224696	2.286112	-0.091574
C	-0.732581	1.564468	1.006402
C	0.648159	1.391664	1.179864
C	-2.696574	2.456583	-0.361345
C	1.532979	1.951404	0.251234
C	-0.313623	2.830587	-0.989957
C	-3.278028	1.213937	-1.036228
C	1.051949	2.677082	-0.829759
C	-1.657351	0.942150	2.014768
C	1.165079	0.617071	2.358398
C	3.773678	1.722154	-0.592483
C	3.490907	0.601309	-1.591497
C	-5.495991	1.095080	-0.203571
C	1.919501	-1.112396	-0.814598
C	1.556206	-2.064819	0.160248
C	0.234722	-2.446230	0.267383
C	-0.251134	-3.422257	1.293879
C	-6.929408	1.040756	-0.677100
C	-0.108921	-4.864748	0.813106
C	-0.246767	-1.104376	-1.490879
H	-2.844787	3.314781	-1.021326
H	-3.240072	2.681645	0.559395
H	-0.680505	3.394909	-1.839617
H	-3.071970	0.320834	-0.429223
H	-2.775878	1.067626	-1.996603
H	1.723895	3.126004	-1.550054
H	-1.382422	1.217221	3.034682
H	-2.695328	1.233587	1.874969
H	-1.622520	-0.149230	1.965112
H	0.601743	-0.303904	2.510655
H	2.211105	0.343473	2.253624
H	1.074258	1.193983	3.282978
H	3.838936	2.675974	-1.127016
H	4.742490	1.559205	-0.117962
H	4.382298	0.481526	-2.211179
H	2.672808	0.854097	-2.260408
H	3.857098	-0.979172	-0.269928
H	-5.385255	1.890704	0.544556
H	-5.229973	0.152838	0.295272
H	-1.302424	-3.206772	1.488655
H	0.283680	-3.291297	2.235611
H	-7.228542	1.974297	-1.155945
H	-7.086036	0.225845	-1.385139
H	-7.593148	0.876693	0.172382
H	-0.496021	-5.553781	1.564352
H	-0.668222	-5.029020	-0.108525
H	0.932328	-5.128904	0.626460
H	-0.984909	-0.723350	-2.188618

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	1.731796
O2	C11	1.358068
O2	C17	1.413499
O3	C19	1.412101
O3	C13	1.408125
N4	C20	1.345312
N4	H43	1.009008
N4	C18	1.444060
N5	C20	1.333051
N5	C26	1.316908
N6	C22	1.340530
N6	C26	1.318756
C7	C10	1.506075
C7	C8	1.403032
C7	C12	1.390539
C8	C15	1.503091
C8	C9	1.402281
C9	C16	1.502046
C9	C11	1.399489
C10	H28	1.092614
C10	H27	1.092724
C10	C13	1.528962
C11	C14	1.388000
C12	H29	1.083967
C12	C14	1.383479
C13	H31	1.093564
C13	H30	1.099340
C14	H32	1.082528
C15	H35	1.093064
C15	H33	1.091547
C15	H34	1.087141
C16	H38	1.093583
C16	H37	1.086280
C16	H36	1.090286
C17	H40	1.091018
C17	C18	1.527836
C17	H39	1.095334
C18	H41	1.092214
C18	H42	1.086568
C19	H44	1.097713
C19	C24	1.510584
C19	H45	1.098831
C20	C21	1.410467
C21	C22	1.379591
C22	C23	1.497457
C23	H47	1.090888
C23	C25	1.527137
C23	H46	1.090680
C24	H49	1.090840
C24	H50	1.090453
C24	H48	1.090996
C25	H53	1.090328
C25	H52	1.090507
C25	H51	1.090405
C26	H54	1.084838

Solvation input


CPCM Dielectric	-0.02893966Eh
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	-1554.03552543	Eh
Nuclear Repulsion	2693.57842117	Eh
Electronic Energy	-4247.61394660	Eh
One Electron Energy	-7479.71730685	Eh
Two Electron Energy	3232.10336025	Eh
Potential Energy	-3102.43008477	Eh
Kinetic Energy	1548.39455934	Eh
Virial Ratio	2.00364311
Dispersion correction	-0.034161367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.88037	31.34607	1.46570
y	7.50061	-7.50370	-0.00309
z	2.82493	-2.14177	0.68316
μ [Debye]			4.11032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03552543	Eh
Final Single Point Energy	-1554.0696868
CPCM Dielectric	-0.02893966	Eh
Nuclear Repulsion	2693.57842117	Eh
Dispersion correction	-0.034161367	Eh

Report data

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