Pyrimidifen_CONF137_gas

Title:	Pyrimidifen_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345902
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_CONF137_gas
Cl	-0.075945	-1.080423	-2.187141
O	3.219015	1.906593	0.308602
O	-4.458325	0.912904	-0.139244
N	2.762509	-0.454636	-1.434523
N	2.684688	-1.532303	0.601589
N	0.715563	-2.570163	1.396872
C	-0.938219	2.025901	0.321294
C	-0.223866	1.556569	1.429954
C	1.177656	1.511251	1.407915
C	-2.441449	2.103916	0.278519
C	1.858725	1.928443	0.261296
C	-0.226295	2.430533	-0.799758
C	-3.068329	0.763737	-0.067054
C	1.152907	2.388561	-0.842456
C	-0.928017	1.078801	2.670253
C	1.939801	1.057554	2.621027
C	3.965545	1.637580	-0.850709
C	4.044811	0.148900	-1.172563
C	-5.128316	-0.270524	-0.477339
C	2.069877	-1.157399	-0.514875
C	0.722770	-1.521652	-0.714824
C	0.070672	-2.225835	0.275273
C	-1.347386	-2.691167	0.151910
C	-6.612433	0.007618	-0.563070
C	-1.420152	-4.057150	-0.529450
C	1.979014	-2.212733	1.483822
H	-2.741499	2.832311	-0.478321
H	-2.853160	2.467051	1.222778
H	-0.765472	2.802491	-1.662943
H	-2.790788	0.012380	0.689130
H	-2.655844	0.406278	-1.023449
H	1.659552	2.743655	-1.729788
H	-0.553119	1.582860	3.562287
H	-2.001675	1.243300	2.635996
H	-0.770634	0.008446	2.823297
H	2.971112	0.813126	2.387690
H	1.950257	1.837127	3.387216
H	1.487449	0.175715	3.073698
H	3.601361	2.196923	-1.719053
H	4.975339	2.002626	-0.652031
H	4.505437	-0.387304	-0.345563
H	4.690415	0.019704	-2.046307
H	2.238867	-0.109507	-2.221298
H	-4.934699	-1.055259	0.270201
H	-4.764074	-0.662479	-1.439409
H	-1.948274	-1.968691	-0.400652
H	-1.759085	-2.760962	1.159031
H	-7.151624	-0.901870	-0.827609
H	-7.001442	0.365249	0.389936
H	-6.827651	0.759715	-1.321753
H	-2.451036	-4.407343	-0.576682
H	-1.035694	-4.014003	-1.548294
H	-0.839262	-4.796224	0.021205
H	2.503593	-2.505397	2.387405

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	1.732151
O2	C11	1.361288
O2	C17	1.404876
O3	C13	1.399840
O3	C19	1.401320
N4	C20	1.348839
N4	C18	1.441242
N4	H43	1.006146
N5	C20	1.328547
N5	C26	1.318824
N6	C22	1.338817
N6	C26	1.315912
C7	C12	1.388280
C7	C10	1.505861
C7	C8	1.399893
C8	C9	1.402428
C8	C15	1.504138
C9	C16	1.502780
C9	C11	1.397369
C10	H28	1.092244
C10	H27	1.092427
C10	C13	1.519368
C11	C14	1.388581
C12	C14	1.380501
C12	H29	1.083583
C13	H30	1.101536
C13	H31	1.101187
C14	H32	1.081730
C15	H33	1.091031
C15	H34	1.086727
C15	H35	1.092635
C16	H38	1.089575
C16	H37	1.093110
C16	H36	1.085262
C17	H39	1.095224
C17	H40	1.091978
C17	C18	1.525136
C18	H42	1.094041
C18	H41	1.087943
C19	H44	1.100960
C19	H45	1.100854
C19	C24	1.512388
C20	C21	1.409737
C21	C22	1.378912
C22	C23	1.497545
C23	H46	1.090121
C23	H47	1.090257
C23	C25	1.528220
C24	H48	1.089897
C24	H50	1.089756
C24	H49	1.089701
C25	H51	1.089765
C25	H52	1.089822
C25	H53	1.089442
C26	H54	1.085033

Total SCF energy

	Value	Units
Total Energy	-1554.00922279	Eh
Nuclear Repulsion	2738.53190409	Eh
Electronic Energy	-4292.54112688	Eh
One Electron Energy	-7568.57029217	Eh
Two Electron Energy	3276.02916529	Eh
Potential Energy	-3102.47645034	Eh
Kinetic Energy	1548.46722755	Eh
Virial Ratio	2.00357902
Dispersion correction	-0.034859372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.71159	22.11343	0.40184
y	0.52806	-0.53530	-0.00724
z	9.14031	-10.05166	-0.91135
μ [Debye]			2.53173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00922279	Eh
Final Single Point Energy	-1554.04408216
Nuclear Repulsion	2738.53190409	Eh
Dispersion correction	-0.034859372	Eh

Report data

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