Pyrimidifen_CONF190_water

Title:	Pyrimidifen_CONF190_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345650
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_CONF190_water
Cl	2.806615	-2.943203	0.827373
O	2.795518	1.659737	0.620653
O	-4.641909	1.735744	-1.396012
N	3.062429	-0.635248	-1.075442
N	0.823051	-0.586752	-1.644790
N	-0.741811	-2.096657	-0.709083
C	-1.234657	2.471991	0.010305
C	-0.821864	1.579994	1.011662
C	0.540943	1.306759	1.198016
C	-2.685353	2.724146	-0.300195
C	1.483915	1.950194	0.390203
C	-0.266316	3.100331	-0.764543
C	-3.270913	1.561835	-1.102260
C	1.083334	2.857799	-0.580285
C	-1.818153	0.882078	1.895476
C	0.977725	0.330456	2.251946
C	3.709794	1.664488	-0.461798
C	3.344808	0.691661	-1.575299
C	-5.521743	1.338182	-0.358436
C	1.817255	-1.126236	-0.937530
C	1.533056	-2.228350	-0.103637
C	0.238699	-2.694514	-0.014583
C	-0.147875	-3.842968	0.864524
C	-5.738571	-0.161319	-0.303042
C	-0.393227	-3.406638	2.307691
C	-0.386042	-1.082659	-1.474078
H	-2.776488	3.639831	-0.888489
H	-3.264981	2.883360	0.612588
H	-0.573784	3.798320	-1.534265
H	-3.092392	0.614196	-0.579232
H	-2.747895	1.491953	-2.059854
H	1.805923	3.372527	-1.200257
H	-1.553170	0.982267	2.949160
H	-2.827858	1.269010	1.780907
H	-1.859225	-0.189245	1.683681
H	0.974225	0.788176	3.245191
H	0.309329	-0.528516	2.301082
H	1.981142	-0.050468	2.078797
H	3.841187	2.663674	-0.888947
H	4.664747	1.379601	-0.018457
H	4.190425	0.655885	-2.264546
H	2.488596	1.038711	-2.146648
H	3.774824	-1.033088	-0.481594
H	-6.471827	1.838840	-0.556598
H	-5.173273	1.700880	0.615979
H	0.621089	-4.616278	0.840680
H	-1.058463	-4.284673	0.459851
H	-4.822291	-0.703663	-0.065223
H	-6.466814	-0.397044	0.474105
H	-6.126214	-0.541616	-1.248917
H	0.507387	-2.998896	2.766714
H	-1.174120	-2.647578	2.363866
H	-0.713745	-4.258566	2.907103
H	-1.176984	-0.606005	-2.042920

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	1.731978
O2	C17	1.416906
O2	C11	1.363002
O3	C19	1.417296
O3	C13	1.412857
N4	C20	1.345566
N4	H43	1.009177
N4	C18	1.445781
N5	C26	1.317942
N5	C20	1.334054
N6	C26	1.319083
N6	C22	1.342074
C7	C10	1.504829
C7	C8	1.403130
C7	C12	1.390282
C8	C15	1.503598
C8	C9	1.402365
C9	C11	1.398487
C9	C16	1.501571
C10	H28	1.092928
C10	H27	1.092188
C10	C13	1.528776
C11	C14	1.387825
C12	C14	1.383592
C12	H29	1.083604
C13	H31	1.093352
C13	H30	1.097018
C14	H32	1.082333
C15	H33	1.091102
C15	H35	1.092830
C15	H34	1.087358
C16	H38	1.087166
C16	H37	1.089496
C16	H36	1.093643
C17	H40	1.090709
C17	H39	1.094574
C17	C18	1.522988
C18	H41	1.091517
C18	H42	1.086270
C19	H45	1.096570
C19	H44	1.092056
C19	C24	1.516109
C20	C21	1.410958
C21	C22	1.378622
C22	C23	1.497069
C23	H46	1.090817
C23	H47	1.089970
C23	C25	1.527518
C24	H50	1.090675
C24	H48	1.090992
C24	H49	1.090808
C25	H52	1.090469
C25	H53	1.089866
C25	H51	1.089982
C26	H54	1.084606

Solvation input


CPCM Dielectric	-0.03505920Eh
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	-1554.02622666	Eh
Nuclear Repulsion	2707.66128821	Eh
Electronic Energy	-4261.68751487	Eh
One Electron Energy	-7507.78847701	Eh
Two Electron Energy	3246.10096214	Eh
Potential Energy	-3102.42372178	Eh
Kinetic Energy	1548.39749512	Eh
Virial Ratio	2.00363520
Dispersion correction	-0.035021173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.60231	30.10523	1.50292
y	8.66144	-8.82419	-0.16274
z	7.29823	-6.57530	0.72293
μ [Debye]			4.25923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02622666	Eh
Final Single Point Energy	-1554.06124783
CPCM Dielectric	-0.0350592	Eh
Nuclear Repulsion	2707.66128821	Eh
Dispersion correction	-0.035021173	Eh

Report data

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