Pyrimidifen_CONF555_octanol

Title:	Pyrimidifen_CONF555_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345700
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_CONF555_octanol
Cl	-0.078495	-1.951177	1.135107
O	2.876513	1.637823	-0.139252
O	-2.971322	0.336900	2.116040
N	2.757533	-1.071504	0.699412
N	2.737448	-1.414563	-1.581150
N	0.826233	-2.219944	-2.711359
C	-1.164399	2.198389	0.707825
C	-0.699812	2.105045	-0.612153
C	0.663104	1.899076	-0.877263
C	-2.611082	2.441048	1.053730
C	1.564147	1.773851	0.190001
C	-0.244860	2.058765	1.738316
C	-3.458776	1.178820	1.099124
C	1.101152	1.845841	1.498424
C	-1.637957	2.263160	-1.777077
C	1.142366	1.838291	-2.301313
C	3.826057	1.155036	0.789738
C	4.008397	-0.354787	0.670519
C	-3.516196	-0.963135	2.115328
C	2.102263	-1.451115	-0.409504
C	0.764383	-1.902456	-0.375075
C	0.151760	-2.271930	-1.553334
C	-1.287978	-2.670115	-1.634966
C	-4.980345	-1.024712	2.509285
C	-2.161100	-1.441721	-1.884259
C	2.073162	-1.801427	-2.652142
H	-3.077317	3.134342	0.350856
H	-2.669389	2.928901	2.030726
H	-0.582717	2.131451	2.765271
H	-3.432104	0.665063	0.127515
H	-4.504217	1.461445	1.279301
H	1.764926	1.756939	2.346528
H	-1.534620	3.251563	-2.233985
H	-1.438947	1.535360	-2.563551
H	-2.682263	2.148128	-1.497960
H	0.694138	1.000118	-2.839923
H	0.866648	2.742071	-2.849477
H	2.220399	1.732118	-2.379596
H	4.773572	1.641111	0.549567
H	3.585148	1.436067	1.815710
H	4.639134	-0.692329	1.495108
H	4.525226	-0.600855	-0.253729
H	2.242586	-1.054292	1.565961
H	-2.924225	-1.537060	2.831781
H	-3.378549	-1.437201	1.133530
H	-1.610149	-3.178350	-0.726226
H	-1.401799	-3.376308	-2.458313
H	-5.151868	-0.550963	3.477478
H	-5.632574	-0.549002	1.775520
H	-5.291961	-2.067287	2.590871
H	-3.214413	-1.718935	-1.930190
H	-2.042883	-0.702657	-1.091032
H	-1.900015	-0.964562	-2.829611
H	2.619274	-1.766085	-3.588779

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	1.730164
O2	C11	1.359859
O2	C17	1.413414
O3	C13	1.407323
O3	C19	1.409602
N4	C18	1.441936
N4	H43	1.008154
N4	C20	1.342825
N5	C20	1.333248
N5	C26	1.318318
N6	C26	1.316623
N6	C22	1.341133
C7	C10	1.507125
C7	C8	1.402461
C7	C12	1.388149
C8	C15	1.504049
C8	C9	1.403655
C9	C11	1.402360
C9	C16	1.503764
C10	H27	1.091817
C10	H28	1.093582
C10	C13	1.521139
C11	C14	1.389791
C12	H29	1.083544
C12	C14	1.383703
C13	H31	1.097856
C13	H30	1.099401
C14	H32	1.080639
C15	H33	1.093793
C15	H35	1.087067
C15	H34	1.089880
C16	H36	1.092494
C16	H37	1.092393
C16	H38	1.086074
C17	H39	1.091666
C17	H40	1.090703
C17	C18	1.525459
C18	H42	1.087150
C18	H41	1.091655
C19	H45	1.098914
C19	H44	1.092302
C19	C24	1.517474
C20	C21	1.412380
C21	C22	1.378446
C22	C23	1.496015
C23	H46	1.089911
C23	H47	1.090671
C23	C25	1.527560
C24	H49	1.090923
C24	H48	1.091447
C24	H50	1.091203
C25	H53	1.090659
C25	H52	1.090596
C25	H51	1.090149
C26	H54	1.084793

Solvation input


CPCM Dielectric	-0.03032237Eh
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	-1554.03497726	Eh
Nuclear Repulsion	2766.41351082	Eh
Electronic Energy	-4320.44848808	Eh
One Electron Energy	-7626.00659387	Eh
Two Electron Energy	3305.55810579	Eh
Potential Energy	-3102.43364806	Eh
Kinetic Energy	1548.39867080	Eh
Virial Ratio	2.00364009
Dispersion correction	-0.035606905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.35028	23.04945	-0.30082
y	10.42643	-10.33093	0.09551
z	-2.54898	3.64141	1.09242
μ [Debye]			2.89029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03497726	Eh
Final Single Point Energy	-1554.07058417
CPCM Dielectric	-0.03032237	Eh
Nuclear Repulsion	2766.41351082	Eh
Dispersion correction	-0.035606905	Eh

Report data

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