Pyrimidifen_CONF43_octanol

Title:	Pyrimidifen_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345724
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_CONF43_octanol
Cl	1.525157	-1.867382	2.214401
O	2.311994	2.150130	-0.944669
O	-4.032022	1.856623	0.468650
N	3.352319	-0.402234	0.332060
N	2.360656	-1.203701	-1.589452
N	0.420533	-2.550978	-1.526212
C	-1.277481	0.711806	0.597161
C	-1.066517	0.795110	-0.785363
C	0.156986	1.272018	-1.286944
C	-2.527661	0.151332	1.227788
C	1.152483	1.689962	-0.397771
C	-0.273643	1.161391	1.448577
C	-3.550040	1.205923	1.616592
C	0.925272	1.655371	0.972659
C	-2.109487	0.350427	-1.773873
C	0.385692	1.342654	-2.770390
C	3.543823	2.006030	-0.260289
C	4.129941	0.605038	-0.353134
C	-5.007592	2.833816	0.750556
C	2.399499	-1.142041	-0.259224
C	1.439904	-1.862625	0.485082
C	0.439804	-2.533484	-0.184895
C	-0.643618	-3.295126	0.513380
C	-5.527106	3.405877	-0.547475
C	-0.215117	-4.729128	0.817686
C	1.389857	-1.904695	-2.141175
H	-2.251253	-0.368426	2.148997
H	-3.000048	-0.602336	0.595472
H	-0.425633	1.109400	2.520664
H	-3.090760	1.926527	2.309526
H	-4.374874	0.725664	2.163023
H	1.673182	1.986824	1.680327
H	-1.800816	-0.561826	-2.290858
H	-3.071809	0.149148	-1.314395
H	-2.278410	1.106388	-2.542203
H	-0.106567	2.216285	-3.206948
H	1.439914	1.407694	-3.026286
H	-0.017422	0.469473	-3.282424
H	4.233814	2.694263	-0.751549
H	3.475478	2.325677	0.783225
H	5.126051	0.636120	0.093323
H	4.252960	0.313908	-1.393906
H	3.300401	-0.306056	1.334413
H	-4.583662	3.633487	1.374031
H	-5.836501	2.395236	1.323947
H	-1.516858	-3.306910	-0.139989
H	-0.937377	-2.793266	1.436104
H	-5.989227	2.635096	-1.166250
H	-6.282966	4.164104	-0.341128
H	-4.731243	3.877721	-1.125643
H	0.050511	-5.262930	-0.095250
H	0.644753	-4.759581	1.487479
H	-1.027999	-5.274866	1.297233
H	1.386961	-1.943312	-3.225207

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	1.731426
O2	C11	1.362100
O2	C17	1.416525
O3	C19	1.409296
O3	C13	1.404809
N4	H43	1.008294
N4	C20	1.343427
N4	C18	1.445262
N5	C20	1.332223
N5	C26	1.318424
N6	C22	1.341569
N6	C26	1.317365
C7	C8	1.401006
C7	C10	1.508235
C7	C12	1.390945
C8	C15	1.504221
C8	C9	1.405697
C9	C16	1.502634
C9	C11	1.398685
C10	H27	1.093241
C10	H28	1.091324
C10	C13	1.519404
C11	C14	1.389568
C12	H29	1.084055
C12	C14	1.381272
C13	H30	1.100166
C13	H31	1.099812
C14	H32	1.081677
C15	H33	1.093049
C15	H34	1.085217
C15	H35	1.091028
C16	H36	1.093679
C16	H38	1.089553
C16	H37	1.086783
C17	C18	1.521490
C17	H40	1.093511
C17	H39	1.091370
C18	H41	1.092028
C18	H42	1.087702
C19	H45	1.099191
C19	H44	1.099050
C19	C24	1.510640
C20	C21	1.412110
C21	C22	1.378086
C22	C23	1.497161
C23	H46	1.090678
C23	H47	1.090677
C23	C25	1.527278
C24	H50	1.091015
C24	H49	1.090326
C24	H48	1.091119
C25	H53	1.090217
C25	H52	1.090379
C25	H51	1.090392
C26	H54	1.084723

Solvation input


CPCM Dielectric	-0.02907872Eh
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	-1554.03559596	Eh
Nuclear Repulsion	2736.08592945	Eh
Electronic Energy	-4290.12152541	Eh
One Electron Energy	-7565.68883246	Eh
Two Electron Energy	3275.56730705	Eh
Potential Energy	-3102.43755310	Eh
Kinetic Energy	1548.40195714	Eh
Virial Ratio	2.00363836
Dispersion correction	-0.034970100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.95541	27.47998	0.52457
y	11.06671	-10.49868	0.56803
z	-6.17595	7.99978	1.82383
μ [Debye]			5.03519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03559596	Eh
Final Single Point Energy	-1554.07056606
CPCM Dielectric	-0.02907872	Eh
Nuclear Repulsion	2736.08592945	Eh
Dispersion correction	-0.034970100	Eh

Report data

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