Pyrimidifen_CONF111_water

Title:	Pyrimidifen_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345681
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_CONF111_water
Cl	0.532980	-1.312710	-2.604870
O	3.206656	1.994290	0.651105
O	-4.191650	0.405699	-0.701763
N	2.931341	-0.632915	-0.947363
N	2.030763	-1.357211	1.052795
N	-0.135105	-2.307550	1.169477
C	-0.903749	2.061934	0.001587
C	-0.379486	1.816098	1.277501
C	1.009603	1.791152	1.480982
C	-2.378223	2.014363	-0.294167
C	1.865073	2.000614	0.395818
C	-0.020861	2.274814	-1.051996
C	-2.800700	0.563559	-0.514826
C	1.348987	2.250772	-0.869782
C	-1.269564	1.547724	2.458693
C	1.552064	1.543902	2.858892
C	4.108826	1.466019	-0.306979
C	4.118325	-0.051542	-0.362600
C	-4.930894	0.298001	0.503291
C	1.906806	-1.157869	-0.260526
C	0.708098	-1.552110	-0.898038
C	-0.288322	-2.146563	-0.155165
C	-1.539054	-2.696486	-0.765594
C	-4.853831	-1.080918	1.130501
C	-1.325344	-4.125255	-1.262533
C	1.006198	-1.896203	1.684525
H	-2.590005	2.592001	-1.196612
H	-2.965110	2.464894	0.508963
H	-0.415094	2.466478	-2.043054
H	-2.439344	-0.054833	0.315399
H	-2.310596	0.191305	-1.418330
H	1.997555	2.428032	-1.717202
H	-2.326564	1.650797	2.227415
H	-1.122000	0.535176	2.841464
H	-1.052056	2.226404	3.285659
H	1.105493	0.656438	3.309762
H	2.629004	1.404670	2.868016
H	1.326490	2.379183	3.526343
H	3.941245	1.883426	-1.303524
H	5.097914	1.797256	0.011228
H	4.273230	-0.468099	0.629535
H	4.977742	-0.345618	-0.968265
H	2.765963	-0.405691	-1.915823
H	-5.967440	0.526410	0.246907
H	-4.612731	1.056355	1.229014
H	-1.880900	-2.071543	-1.590114
H	-2.324131	-2.685984	-0.008957
H	-5.491989	-1.115884	2.014487
H	-5.198996	-1.850773	0.439249
H	-3.842560	-1.336039	1.451239
H	-0.564906	-4.169010	-2.042465
H	-1.015099	-4.785401	-0.452702
H	-2.251171	-4.521061	-1.679233
H	1.126607	-2.028341	2.754139

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	1.732413
O2	C11	1.365671
O2	C17	1.418064
O3	C19	1.417828
O3	C13	1.412306
N4	C20	1.340520
N4	C18	1.445294
N4	H43	1.008412
N5	C20	1.334134
N5	C26	1.318836
N6	C22	1.343156
N6	C26	1.317973
C7	C8	1.401158
C7	C10	1.504595
C7	C12	1.390988
C8	C9	1.404135
C8	C15	1.503156
C9	C11	1.397599
C9	C16	1.501344
C10	C13	1.527092
C10	H27	1.092211
C10	H28	1.091985
C11	C14	1.389484
C12	C14	1.382123
C12	H29	1.083675
C13	H31	1.093204
C13	H30	1.096476
C14	H32	1.081750
C15	H35	1.091691
C15	H34	1.092494
C15	H33	1.086905
C16	H36	1.091010
C16	H37	1.085941
C16	H38	1.092735
C17	H39	1.093350
C17	H40	1.090536
C17	C18	1.518610
C18	H42	1.091746
C18	H41	1.087128
C19	H44	1.091939
C19	H45	1.096815
C19	C24	1.516822
C20	C21	1.413771
C21	C22	1.377711
C22	C23	1.496452
C23	C25	1.527744
C23	H46	1.089608
C23	H47	1.090392
C24	H50	1.091159
C24	H48	1.090825
C24	H49	1.090708
C25	H52	1.089895
C25	H51	1.090172
C25	H53	1.089705
C26	H54	1.084451

Solvation input


CPCM Dielectric	-0.03492062Eh
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	-1554.02581290	Eh
Nuclear Repulsion	2765.09658055	Eh
Electronic Energy	-4319.12239345	Eh
One Electron Energy	-7622.73090116	Eh
Two Electron Energy	3303.60850771	Eh
Potential Energy	-3102.42992487	Eh
Kinetic Energy	1548.40411197	Eh
Virial Ratio	2.00363064
Dispersion correction	-0.036484263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.61756	20.68174	1.06418
y	1.00651	-0.82423	0.18228
z	14.33916	-14.96780	-0.62864
μ [Debye]			3.17561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.0258129	Eh
Final Single Point Energy	-1554.06229716
CPCM Dielectric	-0.03492062	Eh
Nuclear Repulsion	2765.09658055	Eh
Dispersion correction	-0.036484263	Eh

Report data

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