Pyrimidifen_CONF17_gas

Title:	Pyrimidifen_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345893
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_CONF17_gas
Cl	2.516916	-2.729482	-0.977555
O	2.895228	1.712609	0.130967
O	-3.637793	1.181678	0.996195
N	2.617009	-0.822589	1.354072
N	0.335478	-0.560018	1.492860
N	-1.149281	-1.529132	-0.066828
C	-1.168245	2.395208	-0.395257
C	-0.410524	1.727031	-1.367525
C	0.953190	1.487585	-1.164181
C	-2.637747	2.673746	-0.577647
C	1.560020	1.946420	0.008190
C	-0.532989	2.822837	0.761991
C	-3.548320	1.471466	-0.372478
C	0.818407	2.614107	0.969225
C	-1.039328	1.227664	-2.639179
C	1.760243	0.751375	-2.196863
C	3.468841	1.507052	1.394824
C	2.865215	0.333562	2.177282
C	-4.451288	0.067738	1.263275
C	1.380368	-1.111391	0.887954
C	1.164032	-1.969696	-0.204572
C	-0.125829	-2.140197	-0.670139
C	-0.456294	-3.011967	-1.843671
C	-4.522935	-0.149859	2.758263
C	-0.610867	-4.475642	-1.434279
C	-0.856917	-0.782487	0.983065
H	-2.827204	3.074512	-1.576652
H	-2.951178	3.458966	0.114385
H	-1.109318	3.335108	1.522293
H	-3.171148	0.601960	-0.929076
H	-4.546182	1.701519	-0.778087
H	1.277120	2.972677	1.881655
H	-0.399090	1.405183	-3.503038
H	-1.221930	0.150661	-2.587958
H	-1.994916	1.701641	-2.850829
H	2.691033	0.365822	-1.790685
H	1.208752	-0.094535	-2.606267
H	2.020477	1.402480	-3.035807
H	4.523330	1.313995	1.186053
H	3.436489	2.406077	2.023603
H	1.920804	0.609138	2.640071
H	3.555743	0.077921	2.985770
H	3.392610	-1.197729	0.834002
H	-4.052226	-0.829027	0.767067
H	-5.463858	0.226716	0.861388
H	0.308656	-2.922912	-2.617083
H	-1.394023	-2.649446	-2.265367
H	-4.944474	0.718121	3.264551
H	-5.153983	-1.010240	2.980939
H	-3.536473	-0.342170	3.180668
H	0.318790	-4.877733	-1.032756
H	-1.383381	-4.584659	-0.673762
H	-0.895144	-5.085663	-2.291436
H	-1.680228	-0.276279	1.469956

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	1.733515
O2	C17	1.403075
O2	C11	1.361074
O3	C13	1.401873
O3	C19	1.404980
N4	C18	1.440821
N4	C20	1.352758
N4	H43	1.006360
N5	C20	1.327297
N5	C26	1.315747
N6	C26	1.321072
N6	C22	1.335979
C7	C12	1.387674
C7	C10	1.506747
C7	C8	1.402108
C8	C9	1.399428
C8	C15	1.503950
C9	C11	1.397579
C9	C16	1.503254
C10	H27	1.092940
C10	H28	1.092574
C10	C13	1.522076
C11	C14	1.385418
C12	H29	1.082883
C12	C14	1.383035
C13	H31	1.101441
C13	H30	1.099136
C14	H32	1.082367
C15	H35	1.087473
C15	H34	1.093573
C15	H33	1.089803
C16	H38	1.093383
C16	H37	1.089641
C16	H36	1.086279
C17	H40	1.097568
C17	H39	1.092155
C17	C18	1.534172
C18	H41	1.087211
C18	H42	1.093542
C19	H45	1.100947
C19	H44	1.099846
C19	C24	1.512439
C20	C21	1.406095
C21	C22	1.381870
C22	C23	1.498789
C23	H46	1.091442
C23	C25	1.527691
C23	H47	1.090222
C24	H50	1.090191
C24	H49	1.089982
C24	H48	1.089684
C25	H53	1.089797
C25	H52	1.089518
C25	H51	1.089569
C26	H54	1.082197

Total SCF energy

	Value	Units
Total Energy	-1554.00788629	Eh
Nuclear Repulsion	2775.64590060	Eh
Electronic Energy	-4329.65378689	Eh
One Electron Energy	-7643.46350595	Eh
Two Electron Energy	3313.80971906	Eh
Potential Energy	-3102.47447227	Eh
Kinetic Energy	1548.46658598	Eh
Virial Ratio	2.00357857
Dispersion correction	-0.036510212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.32361	24.76322	0.43961
y	5.29882	-5.50813	-0.20931
z	-1.27517	1.28586	0.01069
μ [Debye]			1.23788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00788629	Eh
Final Single Point Energy	-1554.0443965
Nuclear Repulsion	2775.6459006	Eh
Dispersion correction	-0.036510212	Eh

Report data

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