Pyrimidifen_CONF298_gas

Title:	Pyrimidifen_CONF298_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345868
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_CONF298_gas
Cl	0.349717	-0.368993	-2.479837
O	3.233617	1.853705	1.036582
O	-4.289536	0.296980	0.237184
N	2.892465	-0.305819	-0.885194
N	2.258422	-1.932465	0.607227
N	0.156201	-3.007260	0.469301
C	-0.920335	1.688772	1.154453
C	-0.264439	2.344104	0.106559
C	1.136767	2.386142	0.064216
C	-2.417322	1.556596	1.219465
C	1.872239	1.771553	1.077836
C	-0.155365	1.088968	2.147877
C	-2.896679	0.418886	0.316010
C	1.224022	1.129463	2.123846
C	-1.024210	3.000543	-1.012138
C	1.829344	3.075125	-1.076286
C	3.966654	0.652584	1.152062
C	4.130914	-0.045123	-0.192934
C	-4.895009	-0.296082	1.356563
C	1.967809	-1.179250	-0.449924
C	0.721757	-1.334158	-1.089469
C	-0.164230	-2.271802	-0.602833
C	-1.476313	-2.576893	-1.257760
C	-6.366094	-0.496739	1.067014
C	-1.303972	-3.624053	-2.357705
C	1.339183	-2.793939	1.003257
H	-2.921396	2.482659	0.934284
H	-2.710606	1.361641	2.253987
H	-0.652863	0.584594	2.967651
H	-2.432083	-0.520190	0.653100
H	-2.541700	0.593989	-0.703361
H	1.787835	0.671494	2.925782
H	-0.724181	4.041785	-1.142527
H	-0.837172	2.496599	-1.963039
H	-2.099434	2.996035	-0.855478
H	1.578937	4.137306	-1.113319
H	2.910979	3.006986	-1.000439
H	1.525760	2.653717	-2.038156
H	4.955398	0.919999	1.530745
H	3.515513	-0.036565	1.867963
H	4.673995	-0.979450	-0.033305
H	4.737127	0.571165	-0.857773
H	2.618320	0.334626	-1.609025
H	-4.780491	0.325367	2.255576
H	-4.420611	-1.262989	1.582872
H	-1.928852	-1.675569	-1.671071
H	-2.149168	-2.958253	-0.489682
H	-6.857294	-0.963155	1.920962
H	-6.861718	0.454118	0.872437
H	-6.511934	-1.140038	0.199747
H	-0.658096	-3.259572	-3.156215
H	-0.866184	-4.537830	-1.957332
H	-2.267646	-3.878005	-2.798475
H	1.594323	-3.394249	1.870358

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	1.732940
O2	C11	1.364478
O2	C17	1.411868
O3	C13	1.400402
O3	C19	1.404040
N4	C18	1.442547
N4	C20	1.344370
N4	H43	1.004618
N5	C26	1.320597
N5	C20	1.330172
N6	C26	1.315318
N6	C22	1.339047
C7	C8	1.399193
C7	C10	1.504216
C7	C12	1.389905
C8	C9	1.402476
C8	C15	1.503212
C9	C11	1.395014
C9	C16	1.501701
C10	H28	1.092821
C10	H27	1.092251
C10	C13	1.529836
C11	C14	1.388021
C12	C14	1.380191
C12	H29	1.083479
C13	H31	1.093521
C13	H30	1.100610
C14	H32	1.081999
C15	H33	1.091423
C15	H34	1.092317
C15	H35	1.086586
C16	H37	1.086430
C16	H38	1.093134
C16	H36	1.091927
C17	H39	1.092029
C17	C18	1.524070
C17	H40	1.091315
C18	H42	1.090558
C18	H41	1.092422
C19	H45	1.100535
C19	C24	1.512677
C19	H44	1.098880
C20	C21	1.409134
C21	C22	1.378754
C22	C23	1.497856
C23	H47	1.090006
C23	C25	1.528439
C23	H46	1.089955
C24	H48	1.089976
C24	H50	1.089612
C24	H49	1.089785
C25	H51	1.089780
C25	H52	1.089470
C25	H53	1.089696
C26	H54	1.085050

Total SCF energy

	Value	Units
Total Energy	-1554.00987392	Eh
Nuclear Repulsion	2731.31282544	Eh
Electronic Energy	-4285.32269936	Eh
One Electron Energy	-7554.01790264	Eh
Two Electron Energy	3268.69520328	Eh
Potential Energy	-3102.47711432	Eh
Kinetic Energy	1548.46724040	Eh
Virial Ratio	2.00357943
Dispersion correction	-0.034351710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.59422	22.08358	0.48936
y	3.01426	-2.86710	0.14716
z	4.25306	-4.43499	-0.18193
μ [Debye]			1.37873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00987392	Eh
Final Single Point Energy	-1554.04422563
Nuclear Repulsion	2731.31282544	Eh
Dispersion correction	-0.034351710	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License