Pyrimidifen_CONF144_water

Title:	Pyrimidifen_CONF144_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345669
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_CONF144_water
Cl	2.900160	-2.838421	-0.570187
O	2.825573	1.576821	-0.760261
O	-4.692730	1.640711	1.009820
N	3.116530	-0.445091	1.225874
N	0.868304	-0.385189	1.762779
N	-0.682659	-1.912954	0.833164
C	-1.256065	2.282205	-0.393660
C	-0.765392	1.336883	-1.306487
C	0.613972	1.102080	-1.412422
C	-2.726925	2.524031	-0.182350
C	1.495877	1.833478	-0.609455
C	-0.347094	2.993411	0.381372
C	-3.326392	1.445300	0.719241
C	1.016775	2.787160	0.278355
C	-1.689067	0.541771	-2.185903
C	1.127391	0.078005	-2.384519
C	3.706785	1.775772	0.331730
C	3.364258	0.940392	1.560325
C	-5.569548	1.309809	-0.050534
C	1.873451	-0.948853	1.090480
C	1.604927	-2.077844	0.290893
C	0.305691	-2.522177	0.162301
C	-0.066589	-3.688224	-0.698441
C	-6.992805	1.391136	0.449750
C	0.121623	-5.016492	0.031314
C	-0.337197	-0.888679	1.589955
H	-3.259572	2.568081	-1.134767
H	-2.866170	3.496386	0.295691
H	-0.713549	3.732892	1.083621
H	-2.802649	1.456983	1.678679
H	-3.166122	0.451906	0.277609
H	1.689006	3.369597	0.894784
H	-1.662918	-0.521022	-1.934439
H	-2.725193	0.862409	-2.111407
H	-1.401153	0.620240	-3.235742
H	2.161758	-0.196788	-2.196359
H	0.537657	-0.838478	-2.349004
H	1.071352	0.445185	-3.412760
H	4.685741	1.484410	-0.050463
H	3.776708	2.829265	0.620719
H	2.499801	1.331952	2.088479
H	4.210292	1.011050	2.245919
H	3.835183	-0.878749	0.665137
H	-5.354597	0.296943	-0.416152
H	-5.437201	1.988493	-0.901553
H	0.520443	-3.686811	-1.617840
H	-1.111813	-3.574069	-0.985812
H	-7.681633	1.143207	-0.357629
H	-7.170785	0.691211	1.267010
H	-7.237483	2.395558	0.797631
H	-0.178250	-5.845216	-0.609531
H	1.161319	-5.177483	0.316000
H	-0.485093	-5.059062	0.935903
H	-1.135295	-0.407012	2.143984

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	1.731348
O2	C17	1.417237
O2	C11	1.362610
O3	C19	1.415152
O3	C13	1.410497
N4	C20	1.348092
N4	H43	1.009429
N4	C18	1.446648
N5	C20	1.334175
N5	C26	1.317802
N6	C26	1.319551
N6	C22	1.340912
C7	C12	1.390222
C7	C10	1.505510
C7	C8	1.402728
C8	C15	1.502914
C8	C9	1.403211
C9	C16	1.502432
C9	C11	1.399091
C10	H27	1.092132
C10	H28	1.092422
C10	C13	1.528361
C11	C14	1.388256
C12	H29	1.083640
C12	C14	1.383217
C13	H30	1.093144
C13	H31	1.098889
C14	H32	1.082179
C15	H33	1.092450
C15	H34	1.087159
C15	H35	1.091427
C16	H38	1.093271
C16	H37	1.090408
C16	H36	1.086660
C17	C18	1.524674
C17	H40	1.094647
C17	H39	1.090559
C18	H42	1.091240
C18	H41	1.086072
C19	H45	1.096522
C19	C24	1.510814
C19	H44	1.098079
C20	C21	1.409278
C21	C22	1.379124
C22	C23	1.496374
C23	H46	1.090827
C23	C25	1.527175
C23	H47	1.090003
C24	H50	1.090758
C24	H48	1.089869
C24	H49	1.090635
C25	H51	1.089674
C25	H52	1.089923
C25	H53	1.090045
C26	H54	1.084395

Solvation input


CPCM Dielectric	-0.03451761Eh
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	-1554.02771193	Eh
Nuclear Repulsion	2686.93654627	Eh
Electronic Energy	-4240.96425820	Eh
One Electron Energy	-7466.51230388	Eh
Two Electron Energy	3225.54804568	Eh
Potential Energy	-3102.42586175	Eh
Kinetic Energy	1548.39814982	Eh
Virial Ratio	2.00363573
Dispersion correction	-0.033909170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.16453	31.61807	1.45353
y	7.39398	-7.44635	-0.05238
z	-5.05112	4.31518	-0.73594
μ [Debye]			4.14329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02771193	Eh
Final Single Point Energy	-1554.0616211
CPCM Dielectric	-0.03451761	Eh
Nuclear Repulsion	2686.93654627	Eh
Dispersion correction	-0.033909170	Eh

Report data

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