Pyrimidifen_CONF292_water

Title:	Pyrimidifen_CONF292_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345614
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_CONF292_water
Cl	1.351654	-2.136574	2.028813
O	1.955212	1.965959	-0.912079
O	-3.694994	2.337703	1.612199
N	3.200256	-0.392259	0.436861
N	2.533494	-1.197822	-1.622364
N	0.831017	-2.829050	-1.835289
C	-1.689441	0.482570	0.452149
C	-1.387864	0.529401	-0.916144
C	-0.145930	1.012161	-1.355235
C	-3.038722	0.077477	0.979364
C	0.793957	1.454122	-0.414951
C	-0.722209	0.903529	1.356122
C	-4.075499	1.191514	0.876513
C	0.507055	1.385418	0.942709
C	-2.373614	0.070064	-1.953789
C	0.145739	1.068488	-2.828343
C	3.126630	2.035188	-0.116775
C	3.917417	0.736758	-0.115659
C	-3.206845	3.412675	0.830692
C	2.411883	-1.199540	-0.294384
C	1.487241	-2.083030	0.303240
C	0.709437	-2.889739	-0.499506
C	-0.308889	-3.840898	0.047718
C	-2.765042	4.524393	1.752957
C	-1.633451	-3.147158	0.357885
C	1.735672	-1.993868	-2.306210
H	-2.941521	-0.212997	2.028504
H	-3.435826	-0.799428	0.463298
H	-0.930499	0.854364	2.418203
H	-5.024292	0.830436	1.284815
H	-4.260072	1.444737	-0.173911
H	1.221314	1.697086	1.692194
H	-1.963999	-0.745574	-2.553963
H	-3.306617	-0.285470	-1.525686
H	-2.622902	0.873124	-2.650741
H	-0.041649	0.105957	-3.307414
H	-0.498287	1.794731	-3.330680
H	1.173638	1.341913	-3.046851
H	3.749004	2.808718	-0.568927
H	2.912816	2.362229	0.902827
H	4.815577	0.900308	0.481191
H	4.246242	0.492438	-1.122899
H	2.985366	-0.324628	1.420263
H	-3.990514	3.774528	0.152009
H	-2.364770	3.096579	0.203918
H	0.069430	-4.329841	0.946770
H	-0.472433	-4.620570	-0.696328
H	-3.584941	4.873391	2.384175
H	-1.944637	4.203671	2.398677
H	-2.414056	5.372613	1.164629
H	-2.369715	-3.876912	0.694580
H	-1.523719	-2.400438	1.143818
H	-2.036524	-2.651172	-0.526125
H	1.846484	-1.962856	-3.384555

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	1.731720
O2	C17	1.417576
O2	C11	1.362948
O3	C13	1.414131
O3	C19	1.415842
N4	C20	1.344602
N4	H43	1.008876
N4	C18	1.447162
N5	C20	1.333538
N5	C26	1.318277
N6	C26	1.318217
N6	C22	1.342677
C7	C10	1.504199
C7	C8	1.401916
C7	C12	1.389213
C8	C15	1.503130
C8	C9	1.402946
C9	C16	1.502761
C9	C11	1.401018
C10	H27	1.092940
C10	H28	1.092235
C10	C13	1.525308
C11	C14	1.389343
C12	H29	1.083429
C12	C14	1.383552
C13	H31	1.096166
C13	H30	1.094210
C14	H32	1.081217
C15	H33	1.092364
C15	H34	1.086357
C15	H35	1.092150
C16	H38	1.085856
C16	H36	1.091370
C16	H37	1.092951
C17	H40	1.091907
C17	C18	1.520285
C17	H39	1.090935
C18	H42	1.087359
C18	H41	1.090720
C19	H44	1.098037
C19	H45	1.096290
C19	C24	1.510523
C20	C21	1.411620
C21	C22	1.378463
C22	C23	1.497046
C23	H47	1.090064
C23	H46	1.091093
C23	C25	1.527070
C24	H50	1.090320
C24	H48	1.092003
C24	H49	1.092191
C25	H53	1.090845
C25	H52	1.089643
C25	H51	1.089949
C26	H54	1.084467

Solvation input


CPCM Dielectric	-0.03485270Eh
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	-1554.02603449	Eh
Nuclear Repulsion	2769.30429074	Eh
Electronic Energy	-4323.33032523	Eh
One Electron Energy	-7631.63299021	Eh
Two Electron Energy	3308.30266499	Eh
Potential Energy	-3102.42951268	Eh
Kinetic Energy	1548.40347820	Eh
Virial Ratio	2.00363120
Dispersion correction	-0.036854244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.82917	24.41586	0.58669
y	17.23242	-16.58070	0.65172
z	-5.83254	6.46199	0.62945
μ [Debye]			2.74367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02603449	Eh
Final Single Point Energy	-1554.06288873
CPCM Dielectric	-0.0348527	Eh
Nuclear Repulsion	2769.30429074	Eh
Dispersion correction	-0.036854244	Eh

Report data

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