pencycuron_CONF4_gas

Title:	pencycuron_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396743
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H21ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
pencycuron_CONF4_gas
Cl	-0.367019	5.839827	1.209253
O	1.591313	-0.736179	-1.645063
N	-0.607840	-0.399446	-1.193388
N	0.539993	-2.188021	-0.252703
C	-1.792222	-0.573551	-0.366132
C	-1.622764	-0.313281	1.142836
C	-2.542569	-1.934624	-0.485486
C	-2.788812	-1.072552	1.765827
C	-2.840314	-2.370438	0.956536
C	-0.606656	0.780857	-2.042420
C	0.579499	-1.082294	-1.064579
C	-0.541320	2.064330	-1.253839
C	0.596503	2.379503	-0.513462
C	-1.616412	2.942103	-1.221202
C	1.581973	-3.056796	0.084563
C	0.654140	3.536132	0.243426
C	-1.574577	4.108124	-0.468723
C	-0.436135	4.395072	0.262877
C	1.270180	-4.068413	0.997143
C	2.879715	-2.987471	-0.422307
C	2.222214	-4.987536	1.396411
C	3.823431	-3.917314	-0.010706
C	3.512737	-4.919388	0.894003
H	-2.485188	0.188841	-0.723670
H	-1.625082	0.754506	1.362569
H	-0.674079	-0.705514	1.516142
H	-1.985670	-2.678498	-1.056467
H	-3.473302	-1.786563	-1.034323
H	-3.718604	-0.512015	1.632879
H	-2.667047	-1.241329	2.835885
H	-2.073479	-3.060722	1.326510
H	-3.789788	-2.898080	1.048475
H	-1.514431	0.769192	-2.651947
H	0.235312	0.714801	-2.727486
H	-0.334558	-2.428260	0.176961
H	1.451719	1.715670	-0.537204
H	-2.508881	2.720864	-1.795714
H	1.542449	3.774395	0.812059
H	-2.419419	4.782957	-0.452703
H	0.265891	-4.137709	1.402661
H	3.152063	-2.223445	-1.130230
H	1.949791	-5.758737	2.104985
H	4.824765	-3.849921	-0.416099
H	4.261727	-5.636005	1.201961

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	C18	1.728503
O2	C11	1.216768
N3	C10	1.453950
N3	C5	1.455138
N3	C11	1.375735
N4	H35	1.003576
N4	C11	1.372347
N4	C15	1.397942
C5	C7	1.558777
C5	H24	1.090540
C5	C6	1.540598
C6	H25	1.090164
C6	H26	1.092340
C6	C8	1.524558
C7	H27	1.090644
C7	H28	1.090600
C7	C9	1.535582
C8	H30	1.090108
C8	H29	1.093796
C8	C9	1.530396
C9	H32	1.090119
C9	H31	1.096088
C10	H33	1.093487
C10	C12	1.507790
C10	H34	1.087469
C12	C14	1.388299
C12	C13	1.393604
C13	C16	1.383471
C13	H36	1.082881
C14	H37	1.084210
C14	C17	1.388373
C15	C19	1.397636
C15	C20	1.394940
C16	C18	1.388112
C16	H38	1.081298
C17	C18	1.383339
C17	H39	1.081395
C19	C21	1.382234
C19	H40	1.085285
C20	C22	1.387308
C20	H41	1.076598
C21	H42	1.082147
C21	C23	1.386545
C22	C23	1.385345
C22	H43	1.082384
C23	H44	1.081371

Total SCF energy

	Value	Units
Total Energy	-1381.71087942	Eh
Nuclear Repulsion	2001.56227278	Eh
Electronic Energy	-3383.27315220	Eh
One Electron Energy	-5862.38117803	Eh
Two Electron Energy	2479.10802583	Eh
Potential Energy	-2758.60022506	Eh
Kinetic Energy	1376.88934565	Eh
Virial Ratio	2.00350176
Dispersion correction	-0.023010179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.85304	9.27684	-1.57620
y	-28.27037	27.61612	-0.65425
z	1.17543	-0.83694	0.33849
μ [Debye]			4.42232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.71087942	Eh
Final Single Point Energy	-1381.7338896
Nuclear Repulsion	2001.56227278	Eh
Dispersion correction	-0.023010179	Eh

Report data

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