Pyrimidifen_CONF336_gas

Title:	Pyrimidifen_CONF336_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345861
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_CONF336_gas
Cl	0.135302	-1.609706	1.265374
O	3.092254	2.145321	-0.127810
O	-4.332013	0.484194	1.367164
N	2.799873	-0.769218	0.174534
N	2.387885	-1.468547	-1.974816
N	0.346205	-2.490982	-2.590201
C	-1.042241	1.993966	0.317713
C	-0.209521	2.304876	1.398822
C	1.183318	2.326975	1.240700
C	-2.540378	1.908714	0.442632
C	1.738337	2.051956	-0.012309
C	-0.454365	1.716960	-0.910214
C	-2.965926	0.576024	1.063276
C	0.914893	1.749903	-1.088766
C	-0.770333	2.614877	2.759228
C	2.064540	2.649140	2.415359
C	3.792221	1.222600	-0.933143
C	4.018274	-0.100650	-0.213358
C	-5.220342	0.470448	0.278072
C	1.968832	-1.336722	-0.719163
C	0.684376	-1.793473	-0.364728
C	-0.110536	-2.360681	-1.338260
C	-1.487446	-2.883327	-1.064604
C	-5.086094	-0.742434	-0.629316
C	-1.454615	-4.302432	-0.499271
C	1.559584	-2.042913	-2.828751
H	-2.978881	2.017248	-0.552765
H	-2.943916	2.731613	1.037531
H	-1.085129	1.477144	-1.758137
H	-2.442475	0.432186	2.010798
H	-2.631697	-0.238652	0.407609
H	1.323372	1.547041	-2.069431
H	-0.403997	3.573337	3.131478
H	-1.855833	2.661730	2.770961
H	-0.475212	1.861687	3.493649
H	1.849892	1.999407	3.266482
H	3.119217	2.548663	2.177436
H	1.909611	3.673938	2.760172
H	3.302678	1.043563	-1.892478
H	4.759735	1.680153	-1.147904
H	4.598377	0.067388	0.694753
H	4.605910	-0.754828	-0.859023
H	2.417388	-0.551075	1.078418
H	-5.139839	1.387201	-0.321393
H	-6.218225	0.480058	0.720754
H	-2.033100	-2.875974	-2.008107
H	-2.016528	-2.225092	-0.373323
H	-4.147941	-0.753136	-1.185604
H	-5.152512	-1.669151	-0.058735
H	-5.892616	-0.742117	-1.363519
H	-2.467289	-4.675007	-0.347804
H	-0.946139	-4.981552	-1.182782
H	-0.940014	-4.337789	0.460312
H	1.923925	-2.148901	-3.845237

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	1.729880
O2	C17	1.410648
O2	C11	1.362038
O3	C19	1.405503
O3	C13	1.402489
N4	C20	1.345877
N4	C18	1.442894
N4	H43	1.005429
N5	C20	1.330281
N5	C26	1.321054
N6	C22	1.339010
N6	C26	1.315280
C7	C12	1.389293
C7	C10	1.505751
C7	C8	1.399601
C8	C9	1.401960
C8	C15	1.503767
C9	C16	1.503385
C9	C11	1.397753
C10	H27	1.093106
C10	C13	1.530475
C10	H28	1.092662
C11	C14	1.388544
C12	H29	1.083674
C12	C14	1.381243
C13	H30	1.092011
C13	H31	1.097864
C14	H32	1.081532
C15	H33	1.091521
C15	H34	1.086574
C15	H35	1.092596
C16	H38	1.092296
C16	H37	1.085839
C16	H36	1.092079
C17	H39	1.091801
C17	H40	1.091586
C17	C18	1.523214
C18	H41	1.090606
C18	H42	1.090939
C19	H45	1.091710
C19	H44	1.098306
C19	C24	1.520677
C20	C21	1.408571
C21	C22	1.378903
C22	C23	1.497974
C23	C25	1.527920
C23	H46	1.089950
C23	H47	1.091362
C24	H50	1.090657
C24	H48	1.090735
C24	H49	1.090311
C25	H53	1.089433
C25	H51	1.089616
C25	H52	1.089467
C26	H54	1.084998

Total SCF energy

	Value	Units
Total Energy	-1554.00699944	Eh
Nuclear Repulsion	2718.74471683	Eh
Electronic Energy	-4272.75171627	Eh
One Electron Energy	-7528.72065282	Eh
Two Electron Energy	3255.96893655	Eh
Potential Energy	-3102.46730121	Eh
Kinetic Energy	1548.46030177	Eh
Virial Ratio	2.00358207
Dispersion correction	-0.033910877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.98310	19.35434	0.37124
y	5.57475	-5.45141	0.12334
z	3.02564	-2.81441	0.21123
μ [Debye]			1.13003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00699944	Eh
Final Single Point Energy	-1554.04091032
Nuclear Repulsion	2718.74471683	Eh
Dispersion correction	-0.033910877	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License