Pyrimidifen_CONF243_water

Title:	Pyrimidifen_CONF243_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345634
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_CONF243_water
Cl	0.511042	-1.671992	1.658024
O	3.125374	2.232527	-0.284865
O	-4.266757	0.291872	0.839019
N	2.862434	-0.695183	0.063536
N	1.945767	-1.172879	-1.992791
N	-0.205559	-2.139473	-2.208365
C	-0.995502	2.058051	0.291858
C	-0.123348	2.025777	1.386998
C	1.266677	2.059837	1.187812
C	-2.488703	1.949026	0.442242
C	1.769307	2.138600	-0.111558
C	-0.457552	2.122619	-0.990429
C	-2.884136	0.485461	0.626819
C	0.907487	2.171815	-1.201254
C	-0.629143	1.924283	2.797416
C	2.184994	1.976194	2.371356
C	3.741992	1.303372	-1.165465
C	4.020012	-0.032442	-0.497828
C	-5.074501	0.378270	-0.321816
C	1.836154	-1.158519	-0.662459
C	0.658313	-1.663116	-0.067372
C	-0.341301	-2.164469	-0.872200
C	-1.579106	-2.805087	-0.327443
C	-4.930205	-0.808871	-1.254593
C	-1.344356	-4.281786	-0.013595
C	0.921914	-1.646328	-2.677906
H	-2.965580	2.352293	-0.453853
H	-2.855914	2.540305	1.283683
H	-1.124214	2.146173	-1.844405
H	-2.380018	0.077165	1.506771
H	-2.523057	-0.088232	-0.234665
H	1.292003	2.248898	-2.210332
H	-1.712306	1.976455	2.866913
H	-0.320438	0.983369	3.257921
H	-0.226573	2.723241	3.422513
H	2.051417	2.825847	3.044216
H	1.980936	1.079181	2.960234
H	3.233025	1.949247	2.087151
H	3.156214	1.167291	-2.075050
H	4.697418	1.740615	-1.458514
H	4.722965	0.104798	0.322827
H	4.511891	-0.678345	-1.227847
H	2.718352	-0.579503	1.053850
H	-4.883428	1.307396	-0.871165
H	-6.103750	0.434973	0.037764
H	-2.368823	-2.711505	-1.073074
H	-1.922726	-2.291190	0.570187
H	-5.650788	-0.717495	-2.068450
H	-3.939706	-0.870209	-1.706532
H	-5.130000	-1.747691	-0.736301
H	-1.022544	-4.829747	-0.899156
H	-0.585454	-4.412965	0.757867
H	-2.265381	-4.740636	0.345340
H	1.030030	-1.633356	-3.756784

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	1.731692
O2	C17	1.420916
O2	C11	1.370319
O3	C13	1.412142
O3	C19	1.416846
N4	C18	1.447184
N4	H43	1.007404
N4	C20	1.339776
N5	C20	1.334917
N5	C26	1.319777
N6	C26	1.317139
N6	C22	1.343275
C7	C10	1.504710
C7	C12	1.392056
C7	C8	1.400366
C8	C9	1.404637
C8	C15	1.501802
C9	C16	1.500360
C9	C11	1.395422
C10	C13	1.527239
C10	H28	1.092006
C10	H27	1.092256
C11	C14	1.389703
C12	H29	1.083636
C12	C14	1.382099
C13	H30	1.093232
C13	H31	1.096201
C14	H32	1.082605
C15	H34	1.092100
C15	H33	1.086643
C15	H35	1.091395
C16	H36	1.092014
C16	H38	1.086217
C16	H37	1.092268
C17	H39	1.090412
C17	H40	1.090824
C17	C18	1.519024
C18	H41	1.089244
C18	H42	1.091817
C19	H45	1.091726
C19	H44	1.096161
C19	C24	1.516640
C20	C21	1.412818
C21	C22	1.377799
C22	C23	1.496433
C23	C25	1.527825
C23	H47	1.089910
C23	H46	1.090127
C24	H50	1.090838
C24	H48	1.090850
C24	H49	1.090458
C25	H52	1.090089
C25	H53	1.089800
C25	H51	1.089974
C26	H54	1.084359

Solvation input


CPCM Dielectric	-0.03185418Eh
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	-1554.02543617	Eh
Nuclear Repulsion	2754.43376380	Eh
Electronic Energy	-4308.45919997	Eh
One Electron Energy	-7600.86617055	Eh
Two Electron Energy	3292.40697059	Eh
Potential Energy	-3102.43840151	Eh
Kinetic Energy	1548.41296535	Eh
Virial Ratio	2.00362466
Dispersion correction	-0.035655028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.31704	19.13930	0.82226
y	2.73947	-2.78745	-0.04797
z	0.48890	-0.12512	0.36378
μ [Debye]			2.28867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02543617	Eh
Final Single Point Energy	-1554.0610912
CPCM Dielectric	-0.03185418	Eh
Nuclear Repulsion	2754.4337638	Eh
Dispersion correction	-0.035655028	Eh

Report data

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