Pyrimidifen_CONF566_gas

Title:	Pyrimidifen_CONF566_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345816
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_CONF566_gas
Cl	0.396598	-1.719367	1.733551
O	3.188384	2.217874	0.059022
O	-4.234733	0.270989	-0.252263
N	2.875122	-0.654383	0.396888
N	2.179503	-1.116491	-1.743062
N	0.096345	-2.144782	-2.185493
C	-0.965266	2.098722	-0.116333
C	-0.303061	2.010327	1.113757
C	1.097551	2.047959	1.168966
C	-2.457689	1.967074	-0.246572
C	1.826589	2.169752	-0.013889
C	-0.206620	2.234952	-1.272607
C	-2.849119	0.488723	-0.220221
C	1.172281	2.276811	-1.232808
C	-1.054992	1.846839	2.405603
C	1.799209	1.940329	2.492394
C	3.913437	1.308940	-0.742675
C	4.099592	-0.035163	-0.049243
C	-4.875895	0.359926	0.995419
C	1.934797	-1.136013	-0.434507
C	0.722983	-1.678050	0.032642
C	-0.175563	-2.196701	-0.879132
C	-1.453922	-2.858542	-0.448521
C	-4.686364	-0.877356	1.858270
C	-2.376530	-3.244585	-1.591402
C	1.247794	-1.610427	-2.535396
H	-2.790189	2.407073	-1.188964
H	-2.978251	2.517295	0.541054
H	-0.709284	2.312407	-2.229285
H	-2.379231	0.008366	0.649375
H	-2.426568	-0.000654	-1.102047
H	1.732393	2.399155	-2.150585
H	-0.767687	2.606974	3.134227
H	-2.132546	1.916806	2.282360
H	-0.847507	0.876673	2.862575
H	1.537446	2.770735	3.151408
H	1.516487	1.026651	3.021500
H	2.880193	1.950808	2.384044
H	3.443658	1.155491	-1.715726
H	4.896194	1.752122	-0.917273
H	4.725826	0.090191	0.834574
H	4.631846	-0.703947	-0.729874
H	2.638630	-0.576897	1.369789
H	-5.938254	0.497473	0.783579
H	-4.554406	1.250983	1.553323
H	-1.980362	-2.204848	0.250737
H	-1.192794	-3.745121	0.138789
H	-5.245904	-0.775385	2.789057
H	-5.044552	-1.769536	1.344746
H	-3.641419	-1.039675	2.127299
H	-3.276452	-3.713203	-1.194202
H	-2.681107	-2.375282	-2.171787
H	-1.900388	-3.943578	-2.275522
H	1.459117	-1.572399	-3.598809

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	1.732433
O2	C11	1.364594
O2	C17	1.412296
O3	C13	1.402983
O3	C19	1.405599
N4	C20	1.344394
N4	C18	1.442842
N4	H43	1.004226
N5	C20	1.331382
N5	C26	1.319033
N6	C26	1.316739
N6	C22	1.335368
C7	C8	1.399804
C7	C10	1.503868
C7	C12	1.389630
C8	C9	1.402205
C8	C15	1.503660
C9	C11	1.394803
C9	C16	1.501789
C10	H27	1.091906
C10	C13	1.529521
C10	H28	1.092741
C11	C14	1.387568
C12	C14	1.380110
C12	H29	1.083468
C13	H31	1.093461
C13	H30	1.098970
C14	H32	1.082131
C15	H33	1.091440
C15	H35	1.092289
C15	H34	1.086833
C16	H37	1.093020
C16	H38	1.086451
C16	H36	1.091968
C17	H39	1.091360
C17	H40	1.092111
C17	C18	1.523849
C18	H41	1.090420
C18	H42	1.092623
C19	H44	1.091972
C19	H45	1.099361
C19	C24	1.520296
C20	C21	1.407311
C21	C22	1.381201
C22	C23	1.502552
C23	H47	1.095054
C23	C25	1.518687
C23	H46	1.092436
C24	H50	1.091162
C24	H48	1.090801
C24	H49	1.089950
C25	H53	1.087806
C25	H52	1.088716
C25	H51	1.089601
C26	H54	1.084874

Total SCF energy

	Value	Units
Total Energy	-1554.00685716	Eh
Nuclear Repulsion	2765.52008508	Eh
Electronic Energy	-4319.52694224	Eh
One Electron Energy	-7622.42269102	Eh
Two Electron Energy	3302.89574878	Eh
Potential Energy	-3102.47210577	Eh
Kinetic Energy	1548.46524861	Eh
Virial Ratio	2.00357877
Dispersion correction	-0.036268427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.58484	21.09143	0.50659
y	4.41624	-4.41534	0.00090
z	5.50478	-4.56528	0.93949
μ [Debye]			2.71305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00685716	Eh
Final Single Point Energy	-1554.04312559
Nuclear Repulsion	2765.52008508	Eh
Dispersion correction	-0.036268427	Eh

Report data

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