Pyrimidifen_CONF307_octanol

Title:	Pyrimidifen_CONF307_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345739
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_CONF307_octanol
Cl	0.520655	-1.812624	1.528184
O	3.120538	2.248996	-0.156633
O	-4.305146	0.241652	0.799320
N	2.945064	-0.668967	0.161279
N	2.288341	-1.246154	-1.962324
N	0.224291	-2.314763	-2.389226
C	-1.017630	1.972307	0.188933
C	-0.208450	2.044281	1.330717
C	1.188540	2.112792	1.207278
C	-2.516638	1.853011	0.262052
C	1.764990	2.117623	-0.065087
C	-0.406982	1.968994	-1.061619
C	-2.934769	0.406248	0.528766
C	0.966322	2.049882	-1.200196
C	-0.793325	2.027950	2.714761
C	2.042722	2.160377	2.441289
C	3.832848	1.353849	-0.994193
C	4.121175	0.029687	-0.304292
C	-5.152112	0.426126	-0.315055
C	2.039230	-1.225848	-0.652283
C	0.835916	-1.790423	-0.174250
C	-0.058586	-2.322254	-1.077522
C	-1.346324	-2.967161	-0.669580
C	-6.555138	0.020441	0.070085
C	-1.151137	-4.440260	-0.316266
C	1.376397	-1.788321	-2.747202
H	-2.942943	2.194000	-0.684206
H	-2.933518	2.500569	1.037203
H	-1.022971	1.916920	-1.952053
H	-2.403300	0.025713	1.405006
H	-2.628436	-0.215064	-0.325191
H	1.402551	2.073931	-2.190740
H	-0.479434	1.138868	3.266967
H	-0.461644	2.889357	3.298620
H	-1.880293	2.039031	2.720384
H	3.105411	2.156975	2.214210
H	1.843404	3.057537	3.032404
H	1.843338	1.308635	3.095378
H	3.317758	1.186181	-1.941687
H	4.783970	1.836399	-1.226037
H	4.752809	0.195179	0.567807
H	4.688886	-0.597523	-0.994848
H	2.717363	-0.583172	1.138261
H	-4.802100	-0.177490	-1.164364
H	-5.150001	1.471371	-0.648634
H	-2.042360	-2.882589	-1.504760
H	-1.792551	-2.442693	0.175775
H	-6.929045	0.620623	0.901328
H	-7.229799	0.167426	-0.773736
H	-6.603293	-1.030979	0.357818
H	-0.486793	-4.565904	0.539048
H	-2.107878	-4.896784	-0.061944
H	-0.729968	-4.996151	-1.154510
H	1.606083	-1.796928	-3.807438

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	1.731521
O2	C17	1.417808
O2	C11	1.364972
O3	C13	1.406494
O3	C19	1.411812
N4	C20	1.338856
N4	C18	1.445030
N4	H43	1.006828
N5	C20	1.333670
N5	C26	1.319705
N6	C26	1.316296
N6	C22	1.341880
C7	C12	1.391683
C7	C10	1.505524
C7	C8	1.401293
C8	C9	1.404105
C8	C15	1.502639
C9	C16	1.501557
C9	C11	1.396865
C10	C13	1.529409
C10	H27	1.092435
C10	H28	1.092694
C11	C14	1.389580
C12	C14	1.382646
C12	H29	1.083987
C13	H30	1.093189
C13	H31	1.099596
C14	H32	1.082613
C15	H34	1.092211
C15	H33	1.092669
C15	H35	1.087039
C16	H37	1.092722
C16	H36	1.086685
C16	H38	1.092269
C17	H39	1.091410
C17	H40	1.091439
C17	C18	1.520691
C18	H41	1.089452
C18	H42	1.092042
C19	H45	1.097186
C19	C24	1.510429
C19	H44	1.099175
C20	C21	1.412524
C21	C22	1.377998
C22	C23	1.496860
C23	C25	1.527400
C23	H46	1.090479
C23	H47	1.090326
C24	H50	1.091143
C24	H49	1.090324
C24	H48	1.091325
C25	H52	1.090159
C25	H51	1.090276
C25	H53	1.090436
C26	H54	1.084864

Solvation input


CPCM Dielectric	-0.02667491Eh
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	-1554.03769262	Eh
Nuclear Repulsion	2704.27145072	Eh
Electronic Energy	-4258.30914334	Eh
One Electron Energy	-7500.57125264	Eh
Two Electron Energy	3242.26210930	Eh
Potential Energy	-3102.43774264	Eh
Kinetic Energy	1548.40005002	Eh
Virial Ratio	2.00364095
Dispersion correction	-0.033135830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.21865	22.90198	0.68333
y	5.46577	-5.35464	0.11113
z	2.85261	-2.41802	0.43459
μ [Debye]			2.07769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03769262	Eh
Final Single Point Energy	-1554.07082845
CPCM Dielectric	-0.02667491	Eh
Nuclear Repulsion	2704.27145072	Eh
Dispersion correction	-0.033135830	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License