Pyrimidifen_CONF105_water

Title:	Pyrimidifen_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345682
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_CONF105_water
Cl	2.487651	-2.792204	-1.101968
O	2.986480	1.778250	-0.540959
O	-4.591543	1.576547	0.879108
N	2.992596	-0.643800	0.930519
N	0.815195	-0.564265	1.698645
N	-0.873020	-1.971612	0.821813
C	-1.090674	2.425886	-0.052581
C	-0.605044	1.653715	-1.118718
C	0.770936	1.419895	-1.253531
C	-2.563055	2.631647	0.187598
C	1.656178	2.004691	-0.342624
C	-0.178904	2.988385	0.833717
C	-3.194922	1.388307	0.795497
C	1.184887	2.799690	0.692288
C	-1.532117	1.053730	-2.138613
C	1.281784	0.549205	-2.365413
C	3.841454	1.644530	0.580992
C	3.385135	0.586877	1.578254
C	-5.274485	0.533969	1.547965
C	1.723707	-1.080559	0.868279
C	1.326246	-2.107067	-0.015291
C	0.018138	-2.541616	-0.003625
C	-0.480619	-3.631167	-0.900727
C	-5.302128	-0.780082	0.788361
C	-0.850018	-3.115464	-2.289540
C	-0.419199	-1.016095	1.609450
H	-3.083139	2.883441	-0.740067
H	-2.704748	3.477627	0.863674
H	-0.543683	3.595354	1.653901
H	-2.770798	1.208815	1.793751
H	-2.950229	0.511125	0.184574
H	1.864796	3.267873	1.392636
H	-2.545815	1.439470	-2.064597
H	-1.184407	1.257777	-3.152670
H	-1.593060	-0.033074	-2.042418
H	1.297628	1.084560	-3.318565
H	2.291040	0.190938	-2.180416
H	0.647722	-0.325874	-2.507116
H	4.808390	1.368298	0.158826
H	3.981674	2.593263	1.109142
H	2.552950	0.938570	2.180695
H	4.215847	0.405991	2.263757
H	3.638709	-1.011851	0.248601
H	-6.295908	0.891017	1.694628
H	-4.843587	0.375517	2.545687
H	-1.360579	-4.073719	-0.433777
H	0.265939	-4.421704	-0.988718
H	-5.953364	-1.484524	1.307227
H	-5.695191	-0.646262	-0.220740
H	-4.318418	-1.243949	0.713774
H	-1.624483	-2.350106	-2.233656
H	0.009299	-2.688262	-2.806170
H	-1.232793	-3.931010	-2.902587
H	-1.138176	-0.561269	2.281868

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	1.731803
O2	C17	1.416911
O2	C11	1.363934
O3	C19	1.414478
O3	C13	1.411728
N4	H43	1.008928
N4	C20	1.343396
N4	C18	1.445065
N5	C26	1.317511
N5	C20	1.334714
N6	C22	1.341795
N6	C26	1.318840
C7	C10	1.505965
C7	C8	1.403115
C7	C12	1.390415
C8	C15	1.503207
C8	C9	1.402201
C9	C16	1.501782
C9	C11	1.398353
C10	H28	1.092171
C10	C13	1.521411
C10	H27	1.092909
C11	C14	1.387509
C12	C14	1.384028
C12	H29	1.083594
C13	H30	1.099368
C13	H31	1.096608
C14	H32	1.082571
C15	H34	1.091260
C15	H33	1.087133
C15	H35	1.092754
C16	H36	1.093323
C16	H38	1.089898
C16	H37	1.086820
C17	H39	1.090639
C17	H40	1.094851
C17	C18	1.523610
C18	H41	1.085889
C18	H42	1.092116
C19	H44	1.091924
C19	C24	1.518055
C19	H45	1.098285
C20	C21	1.411520
C21	C22	1.378447
C22	C23	1.496887
C23	H47	1.090890
C23	H46	1.090057
C23	C25	1.526829
C24	H50	1.090147
C24	H48	1.090674
C24	H49	1.091188
C25	H53	1.089706
C25	H51	1.090271
C25	H52	1.089878
C26	H54	1.084408

Solvation input


CPCM Dielectric	-0.03357004Eh
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	-1554.02724827	Eh
Nuclear Repulsion	2727.70252791	Eh
Electronic Energy	-4281.72977619	Eh
One Electron Energy	-7548.02976133	Eh
Two Electron Energy	3266.29998514	Eh
Potential Energy	-3102.42572507	Eh
Kinetic Energy	1548.39847680	Eh
Virial Ratio	2.00363522
Dispersion correction	-0.035134349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.33959	27.94419	1.60460
y	6.20647	-6.78943	-0.58296
z	-3.20573	3.40415	0.19842
μ [Debye]			4.36861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02724827	Eh
Final Single Point Energy	-1554.06238262
CPCM Dielectric	-0.03357004	Eh
Nuclear Repulsion	2727.70252791	Eh
Dispersion correction	-0.035134349	Eh

Report data

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