Pyrimidifen_CONF128_octanol

Title:	Pyrimidifen_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345798
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_CONF128_octanol
Cl	2.619286	-2.654392	1.228802
O	3.063734	1.960346	0.367388
O	-4.558390	1.223767	-0.637603
N	3.072119	-0.568885	-0.896219
N	0.906936	-0.613806	-1.687326
N	-0.766504	-1.946748	-0.685991
C	-1.066388	2.299519	0.074846
C	-0.471988	1.608344	1.141617
C	0.922766	1.483287	1.213645
C	-2.560880	2.408824	-0.081588
C	1.716066	2.076641	0.226619
C	-0.244154	2.873929	-0.888423
C	-3.155477	1.120566	-0.630693
C	1.134780	2.775996	-0.821307
C	-1.299736	0.964729	2.219387
C	1.560861	0.725264	2.341676
C	3.874275	1.763395	-0.775807
C	3.434054	0.600267	-1.660400
C	-5.192662	0.048436	-1.089749
C	1.823412	-1.056796	-0.824304
C	1.442406	-2.025925	0.125890
C	0.124682	-2.436496	0.182692
C	-0.356145	-3.415978	1.213990
C	-6.689861	0.213428	-0.977259
C	-1.857620	-3.640461	1.220956
C	-0.318833	-1.076896	-1.571175
H	-2.794495	3.230128	-0.763132
H	-3.040626	2.651572	0.869903
H	-0.692026	3.417312	-1.712435
H	-2.837869	0.262260	-0.021483
H	-2.771662	0.943741	-1.645929
H	1.743165	3.247316	-1.583186
H	-1.268488	-0.125963	2.150745
H	-0.932930	1.225533	3.213375
H	-2.346738	1.255212	2.180238
H	0.993456	-0.168165	2.599768
H	2.573475	0.408808	2.104857
H	1.619422	1.333026	3.249127
H	3.948148	2.666742	-1.391320
H	4.870404	1.572235	-0.373719
H	4.264156	0.372566	-2.334336
H	2.588218	0.872713	-2.285623
H	3.750549	-0.908977	-0.232494
H	-4.864869	-0.815991	-0.494997
H	-4.913517	-0.164845	-2.131244
H	-0.031705	-3.073068	2.200565
H	0.161113	-4.367816	1.058223
H	-6.995637	0.389622	0.055186
H	-7.050460	1.041942	-1.588568
H	-7.187859	-0.693828	-1.320590
H	-2.116796	-4.346670	2.010077
H	-2.406137	-2.717760	1.411426
H	-2.215604	-4.051087	0.277858
H	-1.040423	-0.702330	-2.289290

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	1.731021
O2	C11	1.359981
O2	C17	1.415154
O3	C13	1.406721
O3	C19	1.410014
N4	C18	1.442874
N4	H43	1.008197
N4	C20	1.342571
N5	C20	1.334532
N5	C26	1.315467
N6	C26	1.319319
N6	C22	1.337414
C7	C10	1.506627
C7	C8	1.403223
C7	C12	1.390648
C8	C15	1.503661
C8	C9	1.402200
C9	C16	1.501405
C9	C11	1.398433
C10	H28	1.092894
C10	H27	1.092528
C10	C13	1.521404
C11	C14	1.387494
C12	C14	1.384036
C12	H29	1.083905
C13	H31	1.099675
C13	H30	1.099409
C14	H32	1.082929
C15	H35	1.087256
C15	H34	1.091136
C15	H33	1.093296
C16	H38	1.093742
C16	H36	1.089392
C16	H37	1.087021
C17	C18	1.526161
C17	H40	1.091096
C17	H39	1.095605
C18	H42	1.086540
C18	H41	1.093209
C19	H44	1.099278
C19	H45	1.099146
C19	C24	1.510457
C20	C21	1.409697
C21	C22	1.381373
C22	C23	1.501384
C23	H46	1.093700
C23	H47	1.094447
C23	C25	1.518179
C24	H48	1.091094
C24	H50	1.090409
C24	H49	1.090947
C25	H51	1.090236
C25	H52	1.090196
C25	H53	1.089128
C26	H54	1.084749

Solvation input


CPCM Dielectric	-0.02794016Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1554.03708479	Eh
Nuclear Repulsion	2709.41472737	Eh
Electronic Energy	-4263.45181216	Eh
One Electron Energy	-7511.45503098	Eh
Two Electron Energy	3248.00321881	Eh
Potential Energy	-3102.43295712	Eh
Kinetic Energy	1548.39587233	Eh
Virial Ratio	2.00364326
Dispersion correction	-0.034184235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.62236	32.13144	1.50907
y	5.93999	-6.50172	-0.56173
z	1.05374	-1.24082	-0.18707
μ [Debye]			4.12041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03708479	Eh
Final Single Point Energy	-1554.07126903
CPCM Dielectric	-0.02794016	Eh
Nuclear Repulsion	2709.41472737	Eh
Dispersion correction	-0.034184235	Eh

Report data

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