Pyrimidifen_CONF219_water

Title:	Pyrimidifen_CONF219_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345642
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_CONF219_water
Cl	-0.455516	-0.164712	-1.848368
O	3.262514	1.696400	0.816902
O	-4.405511	0.571181	1.011823
N	2.511704	-0.040265	-1.501312
N	2.739212	-2.190958	-0.715887
N	0.877917	-3.624464	-0.438835
C	-0.809819	1.347369	1.619107
C	-0.298353	2.475150	0.965412
C	1.070048	2.562122	0.663642
C	-2.277508	1.170817	1.910369
C	1.926800	1.529919	1.056143
C	0.071271	0.334473	1.983326
C	-3.049673	0.761996	0.665439
C	1.426799	0.417214	1.721880
C	-1.188288	3.611574	0.547844
C	1.591701	3.756002	-0.084331
C	4.037761	0.594277	0.368627
C	3.857948	0.327003	-1.115921
C	-5.249594	0.311830	-0.092963
C	1.950114	-1.209894	-1.153909
C	0.559108	-1.437705	-1.259256
C	0.050565	-2.659342	-0.875134
C	-1.408588	-2.991772	-0.867409
C	-5.022901	-1.036429	-0.751498
C	-1.955447	-3.045551	0.557446
C	2.159445	-3.332986	-0.393393
H	-2.711941	2.082037	2.329538
H	-2.395847	0.392376	2.668124
H	-0.309895	-0.540712	2.496711
H	-2.609759	-0.154173	0.256893
H	-2.959930	1.530632	-0.114851
H	2.078803	-0.381758	2.049719
H	-1.297493	3.653491	-0.538611
H	-2.187997	3.541219	0.969118
H	-0.775394	4.573353	0.856156
H	1.547260	4.662960	0.523357
H	2.622771	3.630815	-0.403221
H	0.996404	3.950512	-0.977919
H	5.078485	0.870042	0.543234
H	3.843524	-0.305556	0.954889
H	4.559177	-0.452523	-1.412477
H	4.119207	1.218805	-1.684414
H	1.888119	0.726935	-1.698331
H	-5.150567	1.109759	-0.841051
H	-6.270027	0.361410	0.292274
H	-1.537439	-3.967058	-1.340527
H	-1.981438	-2.277361	-1.456197
H	-4.053282	-1.106202	-1.246562
H	-5.098282	-1.849809	-0.028192
H	-5.786733	-1.197237	-1.513374
H	-1.822012	-2.093984	1.073534
H	-3.021411	-3.271862	0.545126
H	-1.457971	-3.817134	1.144216
H	2.822105	-4.118571	-0.047570

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	1.731192
O2	C11	1.367144
O2	C17	1.420082
O3	C19	1.414316
O3	C13	1.412335
N4	C18	1.447683
N4	C20	1.343169
N4	H43	1.008102
N5	C26	1.320742
N5	C20	1.333051
N6	C26	1.315043
N6	C22	1.343997
C7	C10	1.506690
C7	C8	1.400287
C7	C12	1.391019
C8	C9	1.403977
C8	C15	1.502600
C9	C11	1.397685
C9	C16	1.502310
C10	H27	1.093049
C10	H28	1.092780
C10	C13	1.520929
C11	C14	1.389719
C12	H29	1.083882
C12	C14	1.382988
C13	H31	1.098958
C13	H30	1.095354
C14	H32	1.082102
C15	H35	1.091126
C15	H33	1.092734
C15	H34	1.087125
C16	H36	1.092626
C16	H37	1.086493
C16	H38	1.091198
C17	H39	1.090706
C17	H40	1.091389
C17	C18	1.519095
C18	H41	1.089646
C18	H42	1.089381
C19	H45	1.091856
C19	H44	1.098241
C19	C24	1.517518
C20	C21	1.413469
C21	C22	1.377883
C22	C23	1.496562
C23	H46	1.091616
C23	H47	1.088674
C23	C25	1.527141
C24	H49	1.091073
C24	H50	1.090758
C24	H48	1.090925
C25	H51	1.090702
C25	H53	1.089551
C25	H52	1.089793
C26	H54	1.084369

Solvation input


CPCM Dielectric	-0.03120574Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1554.02683734	Eh
Nuclear Repulsion	2733.62686723	Eh
Electronic Energy	-4287.65370457	Eh
One Electron Energy	-7558.83593042	Eh
Two Electron Energy	3271.18222585	Eh
Potential Energy	-3102.42694662	Eh
Kinetic Energy	1548.40010929	Eh
Virial Ratio	2.00363390
Dispersion correction	-0.035214531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.80077	19.92760	0.12683
y	6.76487	-5.86311	0.90176
z	5.97372	-7.23382	-1.26010
μ [Debye]			3.95175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02683734	Eh
Final Single Point Energy	-1554.06205187
CPCM Dielectric	-0.03120574	Eh
Nuclear Repulsion	2733.62686723	Eh
Dispersion correction	-0.035214531	Eh

Report data

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