Pyrimidifen_CONF168_gas

Title:	Pyrimidifen_CONF168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345894
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_CONF168_gas
Cl	0.220468	0.200335	-2.599827
O	3.120839	1.484334	1.318323
O	-2.991229	-0.237419	0.558974
N	2.642709	-0.317459	-0.907965
N	1.743312	-2.098631	0.230525
N	-0.434443	-2.901622	-0.226815
C	-1.016878	1.916138	1.354063
C	-0.241560	2.577863	0.395845
C	1.151942	2.418137	0.376454
C	-2.515834	2.026855	1.405741
C	1.760754	1.595031	1.324139
C	-0.375695	1.106856	2.283175
C	-3.226812	1.130345	0.391554
C	0.994544	0.944123	2.280832
C	-0.865499	3.452270	-0.656285
C	1.972417	3.128214	-0.662186
C	3.674377	0.184582	1.300314
C	3.851724	-0.329901	-0.122316
C	-3.575057	-0.810913	1.700945
C	1.603747	-1.141987	-0.683685
C	0.396815	-1.040149	-1.401655
C	-0.608567	-1.950717	-1.153945
C	-1.885812	-1.987435	-1.933640
C	-3.633991	-2.312941	1.529422
C	-1.710738	-2.777417	-3.230162
C	0.719008	-2.913389	0.405483
H	-2.846619	3.054073	1.232193
H	-2.862085	1.787522	2.414825
H	-0.962808	0.599706	3.039235
H	-2.881353	1.373814	-0.616337
H	-4.306684	1.344592	0.425537
H	1.462545	0.323403	3.033750
H	-0.803868	2.982506	-1.641023
H	-1.915285	3.661088	-0.467761
H	-0.359282	4.415362	-0.733306
H	1.622998	2.898376	-1.671558
H	1.906439	4.212766	-0.551187
H	3.026107	2.870204	-0.598196
H	4.654068	0.247054	1.779208
H	3.072388	-0.525096	1.871093
H	4.256911	-1.343050	-0.077974
H	4.579282	0.286697	-0.651423
H	2.488022	0.466373	-1.516752
H	-4.588941	-0.412243	1.857956
H	-3.000800	-0.567328	2.605342
H	-2.234093	-0.978433	-2.151882
H	-2.641731	-2.460665	-1.310277
H	-4.028093	-2.777420	2.433801
H	-4.286666	-2.588248	0.700537
H	-2.645123	-2.727449	1.333576
H	-1.381926	-3.795741	-3.023836
H	-2.654047	-2.834805	-3.773057
H	-0.976843	-2.312893	-3.888705
H	0.849301	-3.683205	1.158980

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	1.733642
O2	C11	1.364595
O2	C17	1.412828
O3	C13	1.397965
O3	C19	1.404937
N4	C18	1.441914
N4	C20	1.345210
N4	H43	1.004461
N5	C26	1.320469
N5	C20	1.330574
N6	C26	1.315442
N6	C22	1.339444
C7	C10	1.503928
C7	C8	1.398992
C7	C12	1.388993
C8	C9	1.402760
C8	C15	1.503617
C9	C11	1.395085
C9	C16	1.502052
C10	H28	1.093353
C10	H27	1.093030
C10	C13	1.528985
C11	C14	1.387811
C12	C14	1.379870
C12	H29	1.083296
C13	H31	1.101445
C13	H30	1.092915
C14	H32	1.082222
C15	H34	1.086829
C15	H33	1.092788
C15	H35	1.090749
C16	H38	1.086704
C16	H37	1.092212
C16	H36	1.092589
C17	H40	1.091706
C17	H39	1.092262
C17	C18	1.523161
C18	H41	1.092069
C18	H42	1.090636
C19	H45	1.098653
C19	C24	1.512938
C19	H44	1.100705
C20	C21	1.408026
C21	C22	1.378872
C22	C23	1.496873
C23	H47	1.088091
C23	C25	1.528297
C23	H46	1.089502
C24	H49	1.090334
C24	H48	1.090394
C24	H50	1.089969
C25	H53	1.089983
C25	H51	1.089803
C25	H52	1.089890
C26	H54	1.085058

Total SCF energy

	Value	Units
Total Energy	-1554.00906864	Eh
Nuclear Repulsion	2793.20423542	Eh
Electronic Energy	-4347.21330407	Eh
One Electron Energy	-7678.49598694	Eh
Two Electron Energy	3331.28268288	Eh
Potential Energy	-3102.47312553	Eh
Kinetic Energy	1548.46405689	Eh
Virial Ratio	2.00358098
Dispersion correction	-0.036132231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.99667	16.98988	-0.00678
y	1.78040	-1.25959	0.52080
z	5.61995	-5.72289	-0.10294
μ [Debye]			1.34950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00906864	Eh
Final Single Point Energy	-1554.04520087
Nuclear Repulsion	2793.20423542	Eh
Dispersion correction	-0.036132231	Eh

Report data

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