Pyrimidifen_CONF543_gas

Title:	Pyrimidifen_CONF543_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345818
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_CONF543_gas
Cl	1.420394	-1.720588	1.997968
O	2.680385	2.238938	-0.619038
O	-3.957464	1.220408	-0.721308
N	3.086606	-0.598497	-0.231609
N	1.640583	-1.210106	-1.913205
N	-0.450051	-2.218608	-1.455575
C	-1.153757	1.236207	0.654939
C	-0.135189	1.493035	1.582335
C	1.158728	1.818226	1.154507
C	-2.508534	0.770983	1.134219
C	1.412773	1.926636	-0.214174
C	-0.875911	1.396735	-0.695779
C	-3.440409	0.196179	0.084358
C	0.387109	1.749911	-1.129542
C	-0.423521	1.372296	3.053812
C	2.267141	2.021604	2.150028
C	3.250102	1.457305	-1.646780
C	3.915492	0.191166	-1.110825
C	-4.791728	0.748723	-1.745690
C	1.926873	-1.164317	-0.615439
C	1.018399	-1.707982	0.313445
C	-0.178020	-2.214064	-0.145364
C	-1.205916	-2.818833	0.760952
C	-5.268324	1.920431	-2.574480
C	-0.918194	-4.297332	1.018259
C	0.477041	-1.732941	-2.253765
H	-3.032666	1.581776	1.652716
H	-2.366469	-0.010060	1.887426
H	-1.653794	1.262899	-1.432695
H	-4.258529	-0.335988	0.593647
H	-2.909044	-0.552016	-0.524266
H	0.563646	1.880382	-2.188972
H	-0.338080	0.335756	3.391528
H	0.261419	1.961945	3.658751
H	-1.429970	1.708725	3.298929
H	2.099718	2.910769	2.761422
H	2.347314	1.175936	2.835531
H	3.229187	2.153675	1.662419
H	2.519194	1.188051	-2.410255
H	4.012502	2.073492	-2.128277
H	4.807421	0.451899	-0.540546
H	4.242753	-0.410631	-1.961571
H	3.214874	-0.461495	0.755710
H	-5.653477	0.207854	-1.325670
H	-4.255084	0.030051	-2.383118
H	-2.176405	-2.716021	0.275059
H	-1.251508	-2.278078	1.707418
H	-5.918796	1.573443	-3.377130
H	-5.830249	2.629797	-1.967709
H	-4.429376	2.450040	-3.025435
H	-0.889432	-4.852875	0.081447
H	0.037142	-4.435705	1.523681
H	-1.694093	-4.736118	1.645202
H	0.260836	-1.758284	-3.316656

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	1.731871
O2	C17	1.411305
O2	C11	1.366853
O3	C19	1.402798
O3	C13	1.401959
N4	H43	1.004998
N4	C20	1.346276
N4	C18	1.443482
N5	C20	1.329758
N5	C26	1.320291
N6	C22	1.338161
N6	C26	1.316237
C7	C12	1.388311
C7	C10	1.510484
C7	C8	1.401251
C8	C9	1.401074
C8	C15	1.504313
C9	C16	1.503664
C9	C11	1.396273
C10	H27	1.095874
C10	H28	1.094318
C10	C13	1.516904
C11	C14	1.386044
C12	H29	1.079842
C12	C14	1.381341
C13	H31	1.101167
C13	H30	1.100862
C14	H32	1.081933
C15	H33	1.093512
C15	H35	1.089131
C15	H34	1.087557
C16	H36	1.091992
C16	H38	1.086618
C16	H37	1.091557
C17	H39	1.090696
C17	H40	1.092144
C17	C18	1.527449
C18	H41	1.090292
C18	H42	1.092258
C19	C24	1.512262
C19	H44	1.100712
C19	H45	1.100359
C20	C21	1.408447
C21	C22	1.377695
C22	C23	1.497907
C23	H46	1.090189
C23	H47	1.091005
C23	C25	1.528054
C24	H49	1.089555
C24	H48	1.089845
C24	H50	1.089807
C25	H53	1.089775
C25	H51	1.089528
C25	H52	1.089617
C26	H54	1.084954

Total SCF energy

	Value	Units
Total Energy	-1554.00763675	Eh
Nuclear Repulsion	2771.69028436	Eh
Electronic Energy	-4325.69792111	Eh
One Electron Energy	-7635.15252127	Eh
Two Electron Energy	3309.45460016	Eh
Potential Energy	-3102.47330302	Eh
Kinetic Energy	1548.46566626	Eh
Virial Ratio	2.00357901
Dispersion correction	-0.036064987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.66080	21.96616	0.30536
y	5.61605	-5.99083	-0.37479
z	-1.47292	1.76768	0.29476
μ [Debye]			1.43919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00763675	Eh
Final Single Point Energy	-1554.04370174
Nuclear Repulsion	2771.69028436	Eh
Dispersion correction	-0.036064987	Eh

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