Pyrimidifen_CONF444_gas

Title:	Pyrimidifen_CONF444_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345837
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_CONF444_gas
Cl	0.111954	-1.683486	1.202453
O	3.105167	2.227256	0.036748
O	-4.394814	0.218326	0.251288
N	2.815567	-0.694573	0.349217
N	2.618902	-1.377388	-1.834972
N	0.695123	-2.498238	-2.631053
C	-1.044238	1.926615	0.000434
C	-0.349038	2.124353	1.198040
C	1.050914	2.203614	1.203047
C	-2.543190	1.806913	-0.063025
C	1.749807	2.090038	-0.000265
C	-0.314346	1.805267	-1.176300
C	-3.006428	0.397278	0.309271
C	1.063539	1.891047	-1.190641
C	-1.066105	2.232519	2.515171
C	1.786503	2.405080	2.497900
C	3.902392	1.300870	-0.669500
C	4.059410	-0.011617	0.086849
C	-5.102880	0.769825	1.330344
C	2.088264	-1.281646	-0.618988
C	0.802265	-1.805969	-0.380782
C	0.129282	-2.412559	-1.420346
C	-1.220413	-3.043530	-1.265030
C	-6.546414	0.324505	1.248369
C	-1.106944	-4.481901	-0.761684
C	1.896301	-1.979565	-2.762549
H	-2.883886	2.027147	-1.077230
H	-3.019776	2.551716	0.579193
H	-0.839249	1.652511	-2.111750
H	-2.616435	0.125482	1.301382
H	-2.569394	-0.309317	-0.400271
H	1.591194	1.815295	-2.132030
H	-0.762938	3.124352	3.065909
H	-2.146766	2.275509	2.407870
H	-0.843149	1.376197	3.156398
H	1.575074	3.386642	2.928164
H	1.489404	1.667581	3.246661
H	2.863320	2.340143	2.371803
H	3.522166	1.104057	-1.674148
H	4.884298	1.764950	-0.779503
H	4.534796	0.172430	1.051050
H	4.722742	-0.664305	-0.483258
H	2.350038	-0.500631	1.218585
H	-5.057371	1.868011	1.325749
H	-4.664225	0.442973	2.285686
H	-1.702235	-3.033069	-2.242443
H	-1.845180	-2.464381	-0.584225
H	-7.007401	0.655919	0.318332
H	-6.626654	-0.760933	1.299672
H	-7.117865	0.745612	2.075403
H	-0.500003	-5.082711	-1.438221
H	-0.653193	-4.522643	0.228099
H	-2.092378	-4.942027	-0.696197
H	2.350228	-2.051209	-3.745421

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	1.731521
O2	C11	1.362791
O2	C17	1.411575
O3	C13	1.401072
O3	C19	1.403521
N4	C18	1.443056
N4	H43	1.005053
N4	C20	1.345751
N5	C20	1.330173
N5	C26	1.321048
N6	C22	1.339152
N6	C26	1.314968
C7	C8	1.398808
C7	C10	1.505062
C7	C12	1.390025
C8	C9	1.402203
C8	C15	1.503569
C9	C16	1.502772
C9	C11	1.396177
C10	H27	1.092332
C10	H28	1.092845
C10	C13	1.529792
C11	C14	1.388365
C12	C14	1.380627
C12	H29	1.083478
C13	H31	1.092577
C13	H30	1.100114
C14	H32	1.081837
C15	H33	1.091141
C15	H35	1.092780
C15	H34	1.086826
C16	H36	1.092380
C16	H38	1.086118
C16	H37	1.092161
C17	H39	1.092074
C17	H40	1.091609
C17	C18	1.522938
C18	H42	1.091345
C18	H41	1.090664
C19	H45	1.100876
C19	H44	1.099138
C19	C24	1.512885
C20	C21	1.409060
C21	C22	1.378967
C22	C23	1.497973
C23	C25	1.528118
C23	H46	1.089770
C23	H47	1.090524
C24	H49	1.089608
C24	H48	1.089639
C24	H50	1.089896
C25	H51	1.089519
C25	H53	1.089534
C25	H52	1.089596
C26	H54	1.084998

Total SCF energy

	Value	Units
Total Energy	-1554.00950819	Eh
Nuclear Repulsion	2698.33966443	Eh
Electronic Energy	-4252.34917262	Eh
One Electron Energy	-7487.98150246	Eh
Two Electron Energy	3235.63232984	Eh
Potential Energy	-3102.47611944	Eh
Kinetic Energy	1548.46661125	Eh
Virial Ratio	2.00357960
Dispersion correction	-0.033056162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.81720	22.14326	0.32606
y	7.04304	-6.76737	0.27568
z	9.01170	-8.01910	0.99261
μ [Debye]			2.74654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00950819	Eh
Final Single Point Energy	-1554.04256436
Nuclear Repulsion	2698.33966443	Eh
Dispersion correction	-0.033056162	Eh

Report data

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