Pyrimidifen_CONF535_octanol

Title:	Pyrimidifen_CONF535_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345704
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_CONF535_octanol
Cl	0.857321	-0.549455	-2.672310
O	2.358321	1.550233	1.662796
O	-3.879839	0.972645	1.865955
N	3.047840	-0.195478	-0.641811
N	2.848300	-2.297499	0.260133
N	1.232094	-3.841991	-0.503675
C	-1.474161	0.876210	0.181089
C	-0.725434	1.981179	-0.242589
C	0.580659	2.180717	0.235216
C	-2.889587	0.627316	-0.271534
C	1.117134	1.283200	1.161403
C	-0.901360	-0.003706	1.095001
C	-3.911725	1.419082	0.531330
C	0.374000	0.190959	1.592238
C	-1.268283	2.974065	-1.232367
C	1.387175	3.345179	-0.264770
C	3.316250	0.507341	1.730751
C	3.969557	0.234809	0.384804
C	-4.402537	1.879935	2.809647
C	2.439940	-1.389237	-0.626966
C	1.387058	-1.715812	-1.508712
C	0.793637	-2.955284	-1.409902
C	-0.382649	-3.366636	-2.238600
C	-5.895785	2.119443	2.688131
C	-1.691161	-2.878554	-1.618732
C	2.230821	-3.463708	0.265543
H	-3.121688	-0.436742	-0.176583
H	-3.025160	0.865511	-1.327912
H	-1.468616	-0.863184	1.432079
H	-4.906743	1.280347	0.089472
H	-3.684118	2.492596	0.473713
H	0.773974	-0.503979	2.319689
H	-1.243178	3.990307	-0.832874
H	-0.672295	2.986679	-2.148382
H	-2.295557	2.772735	-1.523782
H	1.459503	3.339589	-1.354658
H	0.930778	4.299189	0.010750
H	2.400519	3.349735	0.127562
H	4.085133	0.847002	2.426657
H	2.891602	-0.409469	2.144902
H	4.752455	-0.511552	0.527498
H	4.454149	1.139052	0.018338
H	2.674541	0.517296	-1.246309
H	-3.869374	2.839170	2.751310
H	-4.179708	1.452175	3.789864
H	-0.388814	-4.455382	-2.296099
H	-0.293254	-2.988609	-3.257855
H	-6.235109	2.738659	3.520252
H	-6.161589	2.640785	1.767045
H	-6.453461	1.181761	2.722960
H	-1.803552	-3.241006	-0.596170
H	-1.742964	-1.790178	-1.598754
H	-2.543023	-3.239804	-2.195283
H	2.587767	-4.188376	0.989890

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	1.730598
O2	C17	1.417699
O2	C11	1.365008
O3	C13	1.407674
O3	C19	1.409590
N4	C20	1.339710
N4	H43	1.006388
N4	C18	1.445215
N5	C26	1.319603
N5	C20	1.333658
N6	C26	1.316150
N6	C22	1.341544
C7	C10	1.506734
C7	C12	1.391973
C7	C8	1.400376
C8	C15	1.503386
C8	C9	1.404988
C9	C11	1.396841
C9	C16	1.502140
C10	H27	1.093209
C10	H28	1.091353
C10	C13	1.521923
C11	C14	1.389553
C12	H29	1.083561
C12	C14	1.382636
C13	H30	1.097518
C13	H31	1.098889
C14	H32	1.082637
C15	H33	1.092233
C15	H35	1.086622
C15	H34	1.092906
C16	H38	1.086651
C16	H37	1.092861
C16	H36	1.092300
C17	H39	1.091254
C17	C18	1.520742
C17	H40	1.091965
C18	H42	1.089395
C18	H41	1.091030
C19	H44	1.098999
C19	H45	1.092454
C19	C24	1.517208
C20	C21	1.411626
C21	C22	1.377753
C22	C23	1.496529
C23	H47	1.090769
C23	C25	1.527961
C23	H46	1.090281
C24	H49	1.091260
C24	H48	1.091327
C24	H50	1.091542
C25	H52	1.089791
C25	H53	1.090221
C25	H51	1.090704
C26	H54	1.085004

Solvation input


CPCM Dielectric	-0.02770182Eh
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	-1554.03625040	Eh
Nuclear Repulsion	2690.18539227	Eh
Electronic Energy	-4244.22164267	Eh
One Electron Energy	-7473.12511188	Eh
Two Electron Energy	3228.90346921	Eh
Potential Energy	-3102.44665126	Eh
Kinetic Energy	1548.41040087	Eh
Virial Ratio	2.00363331
Dispersion correction	-0.033041148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.01213	26.89902	-0.11311
y	16.20654	-14.62877	1.57776
z	10.11039	-10.84662	-0.73623
μ [Debye]			4.43481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.0362504	Eh
Final Single Point Energy	-1554.06929155
CPCM Dielectric	-0.02770182	Eh
Nuclear Repulsion	2690.18539227	Eh
Dispersion correction	-0.033041148	Eh

Report data

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