Pyrimidifen_CONF212_octanol

Title:	Pyrimidifen_CONF212_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345768
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_CONF212_octanol
Cl	0.362944	-1.626912	1.829379
O	2.906130	2.250772	-0.505464
O	-2.855746	0.104554	-0.087639
N	2.548101	-0.666523	-0.007972
N	1.592209	-1.487214	-1.927171
N	-0.448286	-2.679073	-1.901424
C	-1.091641	2.345855	0.645334
C	-0.083147	2.202875	1.606483
C	1.266902	2.164495	1.217911
C	-2.557150	2.296939	0.980077
C	1.591264	2.268200	-0.134918
C	-0.726781	2.470827	-0.692577
C	-3.073422	0.860960	1.080372
C	0.595856	2.437835	-1.088812
C	-0.396747	2.051298	3.067796
C	2.336301	1.982503	2.255324
C	3.316232	1.241276	-1.416202
C	3.653974	-0.065144	-0.718125
C	-3.753089	0.389670	-1.140872
C	1.540726	-1.313733	-0.605365
C	0.437516	-1.831161	0.110748
C	-0.542080	-2.518002	-0.572497
C	-1.709583	-3.168392	0.102787
C	-3.329308	-0.365571	-2.378554
C	-1.354418	-4.576571	0.574658
C	0.604337	-2.154252	-2.492690
H	-3.121116	2.843825	0.220490
H	-2.782492	2.796987	1.924187
H	-1.497839	2.605803	-1.442288
H	-4.139174	0.872563	1.347588
H	-2.549144	0.340166	1.885866
H	0.850710	2.549088	-2.135760
H	-0.112544	1.061539	3.433125
H	0.152731	2.775399	3.672727
H	-1.451504	2.182839	3.294603
H	3.332259	1.932829	1.823121
H	2.339600	2.803721	2.975736
H	2.178481	1.068021	2.832645
H	2.566260	1.076611	-2.194110
H	4.217347	1.612406	-1.908101
H	4.450018	0.097578	0.008167
H	4.042108	-0.759558	-1.465659
H	2.490078	-0.500466	0.982912
H	-3.779491	1.463007	-1.364620
H	-4.775208	0.105200	-0.854650
H	-2.528378	-3.221090	-0.615224
H	-2.058351	-2.573110	0.946364
H	-4.024974	-0.154699	-3.191535
H	-2.333687	-0.065718	-2.707982
H	-3.327654	-1.443993	-2.215479
H	-2.221216	-5.053816	1.032384
H	-1.032112	-5.201373	-0.258696
H	-0.553540	-4.563712	1.314554
H	0.673305	-2.286110	-3.567308

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	1.732331
O2	C17	1.420109
O2	C11	1.366192
O3	C19	1.412733
O3	C13	1.408468
N4	H43	1.006376
N4	C18	1.445313
N4	C20	1.338119
N5	C26	1.319334
N5	C20	1.334135
N6	C22	1.341934
N6	C26	1.316453
C7	C10	1.504049
C7	C12	1.392389
C7	C8	1.400468
C8	C15	1.502250
C8	C9	1.405380
C9	C16	1.500987
C9	C11	1.395031
C10	H28	1.091866
C10	C13	1.529258
C10	H27	1.092755
C11	C14	1.389074
C12	H29	1.083889
C12	C14	1.381108
C13	H30	1.098802
C13	H31	1.093121
C14	H32	1.083249
C15	H34	1.091874
C15	H33	1.092639
C15	H35	1.086856
C16	H37	1.092430
C16	H36	1.086830
C16	H38	1.092925
C17	H39	1.093029
C17	H40	1.091655
C17	C18	1.519248
C18	H42	1.091635
C18	H41	1.089800
C19	H44	1.096728
C19	H45	1.098896
C19	C24	1.510575
C20	C21	1.413373
C21	C22	1.377745
C22	C23	1.497357
C23	C25	1.527014
C23	H47	1.089781
C23	H46	1.090295
C24	H48	1.090576
C24	H50	1.090683
C24	H49	1.090732
C25	H53	1.090421
C25	H52	1.090292
C25	H51	1.090236
C26	H54	1.084872

Solvation input


CPCM Dielectric	-0.02890856Eh
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	-1554.03740647	Eh
Nuclear Repulsion	2778.54253638	Eh
Electronic Energy	-4332.57994284	Eh
One Electron Energy	-7650.50788549	Eh
Two Electron Energy	3317.92794265	Eh
Potential Energy	-3102.43928082	Eh
Kinetic Energy	1548.40187436	Eh
Virial Ratio	2.00363958
Dispersion correction	-0.035505359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.25778	15.20578	-0.05200
y	4.71321	-4.26701	0.44620
z	0.37734	0.61446	0.99180
μ [Debye]			2.76749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03740647	Eh
Final Single Point Energy	-1554.07291182
CPCM Dielectric	-0.02890856	Eh
Nuclear Repulsion	2778.54253638	Eh
Dispersion correction	-0.035505359	Eh

Report data

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