Pyrimidifen_CONF48_octanol

Title:	Pyrimidifen_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345709
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_CONF48_octanol
Cl	0.898972	-1.863022	-2.408357
O	2.722516	2.153553	0.199286
O	-4.921342	0.813384	-0.107968
N	3.293258	-0.462392	-1.248993
N	2.903163	-1.146519	0.919496
N	0.987198	-2.398084	1.506741
C	-1.196265	0.772375	-0.039212
C	-0.554323	0.926353	1.196918
C	0.771461	1.382943	1.256729
C	-2.606917	0.258456	-0.171700
C	1.444219	1.704965	0.071954
C	-0.503857	1.121760	-1.192428
C	-3.631599	1.366692	0.016110
C	0.796289	1.590244	-1.151633
C	-1.248535	0.590762	2.487586
C	1.453389	1.533483	2.586775
C	3.672907	1.961542	-0.835306
C	4.250453	0.555283	-0.874497
C	-5.974015	1.700813	0.202065
C	2.534833	-1.131385	-0.361824
C	1.365397	-1.818048	-0.743258
C	0.588639	-2.414692	0.229924
C	-0.714952	-3.080320	-0.102361
C	-6.180977	2.804529	-0.818582
C	-1.533465	-3.512178	1.100901
C	2.123794	-1.783229	1.769140
H	-2.803536	-0.547477	0.539557
H	-2.735481	-0.172826	-1.167772
H	-0.988895	1.013570	-2.155413
H	-3.453229	2.150323	-0.732245
H	-3.507514	1.839053	1.001716
H	1.291744	1.841886	-2.079836
H	-1.215559	1.427739	3.187773
H	-2.295454	0.331791	2.352908
H	-0.770616	-0.254401	2.989391
H	2.532987	1.617869	2.495161
H	1.103021	2.426230	3.113146
H	1.249464	0.686198	3.241903
H	3.276512	2.243768	-1.814722
H	4.485752	2.655675	-0.615207
H	4.688232	0.297467	0.087625
H	5.059944	0.552718	-1.607538
H	2.935817	-0.392331	-2.189365
H	-5.822062	2.141270	1.197336
H	-6.875231	1.086339	0.261554
H	-0.512088	-3.944792	-0.742521
H	-1.304845	-2.399534	-0.722093
H	-5.356814	3.518708	-0.838860
H	-6.306782	2.397897	-1.823595
H	-7.085903	3.362320	-0.571532
H	-1.790622	-2.669058	1.742523
H	-2.465989	-3.964855	0.762588
H	-1.011467	-4.247714	1.711581
H	2.452061	-1.791441	2.803091

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	1.729777
O2	C11	1.360694
O2	C17	1.417918
O3	C13	1.408894
O3	C19	1.411301
N4	C20	1.345299
N4	C18	1.446420
N4	H43	1.008450
N5	C20	1.333296
N5	C26	1.317084
N6	C26	1.318617
N6	C22	1.337680
C7	C10	1.507184
C7	C8	1.401362
C7	C12	1.389750
C8	C15	1.503455
C8	C9	1.403480
C9	C11	1.399998
C9	C16	1.502235
C10	H28	1.093020
C10	H27	1.092737
C10	C13	1.520997
C11	C14	1.389295
C12	C14	1.382578
C12	H29	1.083654
C13	H31	1.099973
C13	H30	1.098148
C14	H32	1.081832
C15	H35	1.092939
C15	H34	1.086850
C15	H33	1.091732
C16	H38	1.090261
C16	H36	1.086759
C16	H37	1.093993
C17	H39	1.093634
C17	H40	1.091321
C17	C18	1.520743
C18	H42	1.092077
C18	H41	1.088025
C19	H44	1.098934
C19	H45	1.092386
C19	C24	1.517479
C20	C21	1.408751
C21	C22	1.380732
C22	C23	1.500941
C23	H46	1.094655
C23	H47	1.093394
C23	C25	1.517994
C24	H48	1.090737
C24	H50	1.091355
C24	H49	1.091434
C25	H52	1.090400
C25	H51	1.090257
C25	H53	1.089231
C26	H54	1.084842

Solvation input


CPCM Dielectric	-0.02805715Eh
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	-1554.03409817	Eh
Nuclear Repulsion	2728.81922591	Eh
Electronic Energy	-4282.85332408	Eh
One Electron Energy	-7550.44136770	Eh
Two Electron Energy	3267.58804363	Eh
Potential Energy	-3102.42951873	Eh
Kinetic Energy	1548.39542056	Eh
Virial Ratio	2.00364163
Dispersion correction	-0.035534179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.27747	27.72850	0.45104
y	13.63052	-12.54795	1.08256
z	13.11165	-14.30191	-1.19026
μ [Debye]			4.24723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03409817	Eh
Final Single Point Energy	-1554.06963235
CPCM Dielectric	-0.02805715	Eh
Nuclear Repulsion	2728.81922591	Eh
Dispersion correction	-0.035534179	Eh

Report data

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