Pyrimidifen_CONF455_gas

Title:	Pyrimidifen_CONF455_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345835
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_CONF455_gas
Cl	1.657850	-1.799450	1.890518
O	1.916821	2.309921	-0.798035
O	-4.217258	1.893869	-0.233792
N	3.104096	-0.257236	-0.246143
N	2.169784	-1.397627	-2.007306
N	0.616447	-3.150357	-1.684185
C	-1.667895	0.559957	0.392186
C	-0.757575	1.041894	1.338685
C	0.462209	1.603595	0.931455
C	-3.027662	0.026557	0.753239
C	0.753773	1.699251	-0.430132
C	-1.337109	0.655534	-0.955019
C	-4.068361	1.131681	0.932812
C	-0.150150	1.224218	-1.371640
C	-1.038244	0.963900	2.813466
C	1.439592	2.095741	1.960600
C	2.733228	1.680990	-1.763131
C	3.720264	0.715254	-1.115904
C	-3.610797	3.164416	-0.207545
C	2.271469	-1.215650	-0.693815
C	1.526382	-2.031687	0.178601
C	0.704873	-3.000885	-0.357567
C	-0.151910	-3.898945	0.480092
C	-3.690907	3.766765	-1.591869
C	-1.476711	-3.226445	0.833216
C	1.349769	-2.345588	-2.422143
H	-3.004522	-0.583538	1.659360
H	-3.370479	-0.640700	-0.040746
H	-2.037922	0.296147	-1.697697
H	-3.803379	1.761076	1.793242
H	-5.035799	0.673750	1.165430
H	0.056399	1.306324	-2.430483
H	-0.975547	1.945134	3.288005
H	-2.023183	0.564407	3.038484
H	-0.310271	0.323664	3.317245
H	2.351272	2.478062	1.510201
H	1.017535	2.904949	2.560263
H	1.711468	1.301509	2.659911
H	2.148128	1.153641	-2.518033
H	3.290653	2.469906	-2.272613
H	4.439209	1.268193	-0.510596
H	4.281842	0.209670	-1.903977
H	3.069333	-0.043915	0.735238
H	-2.561039	3.100325	0.103278
H	-4.120658	3.816737	0.517013
H	0.371343	-4.190652	1.391889
H	-0.339345	-4.804741	-0.096269
H	-4.723886	3.851893	-1.929201
H	-3.251397	4.764096	-1.592624
H	-3.143306	3.158307	-2.311351
H	-2.110320	-3.902089	1.407541
H	-1.316806	-2.326304	1.425857
H	-2.017129	-2.940361	-0.068602
H	1.279036	-2.475443	-3.496961

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	1.732593
O2	C11	1.364167
O2	C17	1.411908
O3	C19	1.408110
O3	C13	1.401451
N4	C20	1.346193
N4	H43	1.004899
N4	C18	1.442874
N5	C20	1.329930
N5	C26	1.320282
N6	C26	1.315293
N6	C22	1.337937
C7	C10	1.504607
C7	C12	1.390509
C7	C8	1.398859
C8	C15	1.503275
C8	C9	1.403288
C9	C11	1.395736
C9	C16	1.502207
C10	H27	1.092615
C10	H28	1.092322
C10	C13	1.528594
C11	C14	1.388946
C12	H29	1.082529
C12	C14	1.380524
C13	H31	1.095330
C13	H30	1.098496
C14	H32	1.081921
C15	H33	1.091759
C15	H35	1.092538
C15	H34	1.086431
C16	H36	1.086365
C16	H38	1.092592
C16	H37	1.092037
C17	H39	1.091016
C17	H40	1.092100
C17	C18	1.525054
C18	H42	1.091808
C18	H41	1.090422
C19	H44	1.096682
C19	C24	1.511818
C19	H45	1.100211
C20	C21	1.407899
C21	C22	1.379021
C22	C23	1.497418
C23	H46	1.090991
C23	H47	1.089858
C23	C25	1.527105
C24	H48	1.089993
C24	H49	1.089880
C24	H50	1.089836
C25	H52	1.089517
C25	H51	1.089864
C25	H53	1.089574
C26	H54	1.084942

Total SCF energy

	Value	Units
Total Energy	-1554.00768860	Eh
Nuclear Repulsion	2759.17018845	Eh
Electronic Energy	-4313.17787705	Eh
One Electron Energy	-7609.94471476	Eh
Two Electron Energy	3296.76683772	Eh
Potential Energy	-3102.47750767	Eh
Kinetic Energy	1548.46981907	Eh
Virial Ratio	2.00357635
Dispersion correction	-0.036194208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.89956	22.47843	0.57887
y	16.46761	-16.02449	0.44312
z	2.93700	-2.20356	0.73344
μ [Debye]			2.62849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.0076886	Eh
Final Single Point Energy	-1554.04388281
Nuclear Repulsion	2759.17018845	Eh
Dispersion correction	-0.036194208	Eh

Report data

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