Pyrimidifen_CONF440_water

Title:	Pyrimidifen_CONF440_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345581
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_CONF440_water
Cl	0.204724	-2.328197	1.292194
O	2.796152	2.040571	0.417024
O	-3.719009	0.924973	1.799647
N	2.865086	-0.991822	0.871415
N	2.676700	-0.884738	-1.429875
N	0.727644	-1.613191	-2.558392
C	-1.253231	1.201960	-0.120276
C	-0.454407	1.656691	-1.181559
C	0.910069	1.918673	-0.994727
C	-2.691767	0.813459	-0.372888
C	1.466625	1.759325	0.280039
C	-0.670021	1.082162	1.134853
C	-3.395880	0.057605	0.734413
C	0.668922	1.365255	1.343823
C	-1.046671	1.823545	-2.553997
C	1.758682	2.355553	-2.156349
C	3.582314	1.345639	1.372763
C	3.970347	-0.058675	0.942606
C	-4.283152	0.240512	2.899325
C	2.150869	-1.213361	-0.248394
C	0.878510	-1.817405	-0.216990
C	0.176018	-1.979546	-1.394408
C	-1.204960	-2.565386	-1.407550
C	-4.595824	1.227185	3.998712
C	-1.914768	-2.507170	-2.747566
C	1.941407	-1.099615	-2.501503
H	-2.732516	0.173541	-1.258286
H	-3.289439	1.694377	-0.631114
H	-1.251448	0.754241	1.984827
H	-2.769102	-0.773576	1.088521
H	-4.311491	-0.392417	0.327946
H	1.073121	1.253525	2.340859
H	-0.894999	0.927429	-3.162246
H	-2.117651	2.011314	-2.521942
H	-0.595028	2.654091	-3.094140
H	1.562419	1.751062	-3.042069
H	1.554436	3.393284	-2.432300
H	2.821865	2.283637	-1.946600
H	4.498633	1.928758	1.473496
H	3.111109	1.330978	2.358940
H	4.688272	-0.431612	1.674900
H	4.480437	-0.034184	-0.016887
H	2.377728	-1.134322	1.743752
H	-3.588081	-0.526168	3.266934
H	-5.197866	-0.284867	2.592933
H	-1.807617	-2.053888	-0.652554
H	-1.141782	-3.602987	-1.065031
H	-3.697062	1.739732	4.343821
H	-5.316211	1.977812	3.671633
H	-5.027052	0.702473	4.851034
H	-2.021791	-1.483139	-3.106130
H	-1.395090	-3.078089	-3.515194
H	-2.915691	-2.926048	-2.645209
H	2.390693	-0.820755	-3.448576

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	1.729894
O2	C11	1.365835
O2	C17	1.419302
O3	C19	1.412811
O3	C13	1.411192
N4	C18	1.448252
N4	H43	1.009354
N4	C20	1.346535
N5	C20	1.334312
N5	C26	1.317275
N6	C26	1.319173
N6	C22	1.339166
C7	C12	1.389185
C7	C10	1.511334
C7	C8	1.404002
C8	C9	1.401904
C8	C15	1.504062
C9	C11	1.400062
C9	C16	1.503454
C10	H28	1.095404
C10	C13	1.514333
C10	H27	1.093199
C11	C14	1.386816
C12	H29	1.080761
C12	C14	1.384405
C13	H30	1.099593
C13	H31	1.098216
C14	H32	1.081638
C15	H35	1.088826
C15	H33	1.093616
C15	H34	1.087788
C16	H36	1.090151
C16	H38	1.086059
C16	H37	1.093047
C17	H40	1.093066
C17	H39	1.090787
C17	C18	1.519112
C18	H42	1.086931
C18	H41	1.091216
C19	C24	1.509947
C19	H45	1.098454
C19	H44	1.098207
C20	C21	1.408813
C21	C22	1.380615
C22	C23	1.500160
C23	H47	1.094498
C23	C25	1.517518
C23	H46	1.093089
C24	H49	1.090587
C24	H50	1.089832
C24	H48	1.090678
C25	H52	1.088699
C25	H51	1.090258
C25	H53	1.089854
C26	H54	1.084697

Solvation input


CPCM Dielectric	-0.03468957Eh
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	-1554.02476118	Eh
Nuclear Repulsion	2770.17904669	Eh
Electronic Energy	-4324.20380787	Eh
One Electron Energy	-7633.24151435	Eh
Two Electron Energy	3309.03770648	Eh
Potential Energy	-3102.42347419	Eh
Kinetic Energy	1548.39871301	Eh
Virial Ratio	2.00363346
Dispersion correction	-0.036327410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.12898	21.06790	-0.06107
y	10.37981	-11.30672	-0.92691
z	-2.38657	3.89421	1.50764
μ [Debye]			4.50112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02476118	Eh
Final Single Point Energy	-1554.06108859
CPCM Dielectric	-0.03468957	Eh
Nuclear Repulsion	2770.17904669	Eh
Dispersion correction	-0.036327410	Eh

Report data

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