Pyrimidifen_CONF272_gas

Title:	Pyrimidifen_CONF272_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345874
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_CONF272_gas
Cl	-0.171419	-0.149838	-2.043323
O	3.226699	1.626703	1.059176
O	-4.459185	0.792993	0.184457
N	2.720525	-0.073515	-1.307720
N	2.806865	-2.216949	-0.486164
N	0.918316	-3.636745	-0.496894
C	-0.914412	1.339311	1.362066
C	-0.304872	2.479005	0.824792
C	1.089980	2.548580	0.699430
C	-2.408198	1.192303	1.482433
C	1.875667	1.480135	1.141368
C	-0.101382	0.292943	1.779522
C	-3.060119	0.849450	0.140547
C	1.275026	0.352973	1.686207
C	-1.117299	3.655590	0.358572
C	1.730295	3.770669	0.102485
C	4.035744	0.522714	0.717121
C	4.025543	0.245313	-0.780797
C	-4.986084	-0.347811	0.809366
C	2.101068	-1.239572	-1.045952
C	0.737845	-1.445995	-1.346575
C	0.174227	-2.667174	-1.047553
C	-1.272203	-2.999515	-1.253338
C	-6.481687	-0.381486	0.585410
C	-1.989350	-3.139819	0.087157
C	2.177652	-3.355711	-0.253237
H	-2.869680	2.098897	1.882254
H	-2.622532	0.404784	2.209482
H	-0.555302	-0.594933	2.203821
H	-2.637952	-0.093817	-0.234724
H	-2.806332	1.615418	-0.595848
H	1.863755	-0.479029	2.048067
H	-0.729602	4.592306	0.761169
H	-1.096691	3.750109	-0.730027
H	-2.161397	3.589718	0.653063
H	1.632800	4.635022	0.763678
H	2.791331	3.629699	-0.081138
H	1.260072	4.045531	-0.843198
H	5.050088	0.789475	1.019832
H	3.766214	-0.382661	1.265381
H	4.713887	-0.574658	-0.989188
H	4.388531	1.120750	-1.320937
H	2.139496	0.694573	-1.597629
H	-4.776389	-0.351945	1.888066
H	-4.525512	-1.259072	0.398682
H	-1.322097	-3.948979	-1.789642
H	-1.768734	-2.253639	-1.871509
H	-6.719427	-0.429315	-0.476917
H	-6.914477	-1.256947	1.069062
H	-6.961524	0.503761	1.001527
H	-3.035325	-3.407634	-0.062248
H	-1.522094	-3.913509	0.693960
H	-1.961079	-2.205298	0.648649
H	2.774064	-4.144943	0.192414

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	1.729810
O2	C17	1.410797
O2	C11	1.361442
O3	C19	1.403413
O3	C13	1.400893
N4	C18	1.443042
N4	C20	1.346083
N4	H43	1.005784
N5	C26	1.321720
N5	C20	1.329202
N6	C26	1.313117
N6	C22	1.340508
C7	C8	1.399680
C7	C10	1.505821
C7	C12	1.389307
C8	C9	1.402201
C8	C15	1.503912
C9	C16	1.503279
C9	C11	1.397923
C10	H27	1.093039
C10	H28	1.093035
C10	C13	1.530754
C11	C14	1.388565
C12	C14	1.380873
C12	H29	1.083696
C13	H30	1.099457
C13	H31	1.092425
C14	H32	1.081560
C15	H35	1.086832
C15	H34	1.092889
C15	H33	1.090793
C16	H38	1.091318
C16	H37	1.085996
C16	H36	1.092606
C17	H39	1.091645
C17	C18	1.523422
C17	H40	1.092218
C18	H41	1.090686
C18	H42	1.090826
C19	H45	1.100538
C19	C24	1.512653
C19	H44	1.098901
C20	C21	1.411156
C21	C22	1.377809
C22	C23	1.498318
C23	H47	1.088581
C23	H46	1.091601
C23	C25	1.526732
C24	H49	1.089797
C24	H48	1.089654
C24	H50	1.089522
C25	H51	1.090005
C25	H53	1.090597
C25	H52	1.088639
C26	H54	1.084988

Total SCF energy

	Value	Units
Total Energy	-1554.00908240	Eh
Nuclear Repulsion	2711.53344475	Eh
Electronic Energy	-4265.54252715	Eh
One Electron Energy	-7514.23742033	Eh
Two Electron Energy	3248.69489318	Eh
Potential Energy	-3102.47988153	Eh
Kinetic Energy	1548.47079913	Eh
Virial Ratio	2.00357661
Dispersion correction	-0.034055088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.75131	23.09238	0.34108
y	6.36242	-6.06658	0.29584
z	10.60481	-10.69579	-0.09098
μ [Debye]			1.17069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.0090824	Eh
Final Single Point Energy	-1554.04313749
Nuclear Repulsion	2711.53344475	Eh
Dispersion correction	-0.034055088	Eh

Report data

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