Pyrimidifen_CONF157_octanol

Title:	Pyrimidifen_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345785
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_CONF157_octanol
Cl	0.335448	-1.328165	-2.563095
O	3.244269	1.973386	0.524510
O	-4.346897	0.858352	-0.302730
N	2.835958	-0.605816	-1.071956
N	2.119660	-1.417895	0.964423
N	-0.012855	-2.403427	1.232184
C	-0.893423	2.159888	0.139505
C	-0.294097	1.882686	1.375200
C	1.103437	1.804907	1.485045
C	-2.386556	2.193175	-0.051437
C	1.894214	2.013977	0.351020
C	-0.074045	2.367500	-0.964928
C	-2.946971	0.785025	-0.173006
C	1.303850	2.304745	-0.872726
C	-1.114991	1.640819	2.610998
C	1.733026	1.509525	2.816094
C	4.084106	1.459336	-0.491724
C	4.073731	-0.058718	-0.569908
C	-4.985161	-0.396151	-0.408232
C	1.889075	-1.193573	-0.329616
C	0.650055	-1.595582	-0.880318
C	-0.282796	-2.200196	-0.066358
C	-1.600684	-2.702568	-0.568853
C	-5.064387	-1.154216	0.904188
C	-1.480799	-4.108040	-1.154925
C	1.167505	-2.006636	1.661802
H	-2.622804	2.752488	-0.959893
H	-2.882941	2.713770	0.771181
H	-0.525155	2.590985	-1.924889
H	-2.654011	0.194571	0.704762
H	-2.503365	0.291667	-1.050228
H	1.899690	2.488027	-1.756986
H	-2.171187	1.855893	2.468166
H	-1.041895	0.601403	2.940737
H	-0.772296	2.256309	3.444722
H	1.626736	2.354796	3.501296
H	1.262116	0.653809	3.301677
H	2.794462	1.291938	2.736113
H	3.862888	1.893942	-1.470917
H	5.093080	1.779885	-0.227652
H	4.284901	-0.489748	0.406473
H	4.884275	-0.359086	-1.238134
H	2.621808	-0.414112	-2.037772
H	-4.493492	-1.015775	-1.171050
H	-5.995459	-0.192390	-0.770888
H	-2.013717	-2.026434	-1.318143
H	-2.297087	-2.717867	0.270365
H	-5.641133	-2.069736	0.763281
H	-4.083903	-1.443951	1.284305
H	-5.564247	-0.561161	1.671869
H	-1.089911	-4.811910	-0.419623
H	-2.459616	-4.468230	-1.472258
H	-0.823151	-4.129867	-2.024353
H	1.383228	-2.176499	2.711368

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	1.732694
O2	C11	1.361762
O2	C17	1.415028
O3	C13	1.407834
O3	C19	1.411485
N4	C20	1.339072
N4	C18	1.443416
N4	H43	1.007676
N5	C20	1.333427
N5	C26	1.318921
N6	C22	1.341783
N6	C26	1.317294
C7	C8	1.401062
C7	C10	1.505660
C7	C12	1.390775
C8	C9	1.404000
C8	C15	1.503184
C9	C11	1.398231
C9	C16	1.501774
C10	H27	1.092674
C10	C13	1.520438
C10	H28	1.092757
C11	C14	1.389471
C12	C14	1.382402
C12	H29	1.083961
C13	H31	1.099867
C13	H30	1.097697
C14	H32	1.081912
C15	H35	1.091496
C15	H34	1.092912
C15	H33	1.087294
C16	H37	1.090778
C16	H38	1.086456
C16	H36	1.093290
C17	H39	1.093910
C17	H40	1.091107
C17	C18	1.520101
C18	H42	1.092579
C18	H41	1.087980
C19	H45	1.092584
C19	C24	1.517691
C19	H44	1.098892
C20	C21	1.414233
C21	C22	1.377788
C22	C23	1.497233
C23	C25	1.527483
C23	H46	1.090499
C23	H47	1.090641
C24	H50	1.091287
C24	H48	1.091177
C24	H49	1.090772
C25	H51	1.090365
C25	H53	1.090359
C25	H52	1.090193
C26	H54	1.084886

Solvation input


CPCM Dielectric	-0.02929135Eh
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	-1554.03655468	Eh
Nuclear Repulsion	2741.38689329	Eh
Electronic Energy	-4295.42344797	Eh
One Electron Energy	-7575.19281063	Eh
Two Electron Energy	3279.76936265	Eh
Potential Energy	-3102.43153164	Eh
Kinetic Energy	1548.39497696	Eh
Virial Ratio	2.00364350
Dispersion correction	-0.035005772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.43839	20.46413	1.02575
y	-0.47116	0.03505	-0.43610
z	12.32032	-13.62059	-1.30028
μ [Debye]			4.35313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03655468	Eh
Final Single Point Energy	-1554.07156045
CPCM Dielectric	-0.02929135	Eh
Nuclear Repulsion	2741.38689329	Eh
Dispersion correction	-0.035005772	Eh

Report data

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