pencycuron_CONF7_gas

Title:	pencycuron_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396737
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_CONF7_gas
Cl	-0.086153	6.016997	-0.965789
O	1.525762	-0.777378	1.626101
N	-0.629862	-0.361388	1.055918
N	0.511051	-2.173517	0.151606
C	-1.809685	-0.535399	0.223443
C	-2.666424	-1.784709	0.513643
C	-1.604928	-0.504362	-1.319292
C	-3.441169	-1.995696	-0.782515
C	-2.405100	-1.694378	-1.867502
C	-0.654017	0.782445	1.951654
C	0.537277	-1.084250	0.986032
C	-0.517287	2.096603	1.225797
C	-1.542099	3.032802	1.234912
C	0.647792	2.394884	0.521908
C	1.541461	-3.074052	-0.134321
C	-1.421530	4.242480	0.564335
C	0.783098	3.594181	-0.153918
C	-0.255515	4.514753	-0.127982
C	1.233900	-4.096974	-1.035445
C	2.825803	-3.021828	0.407500
C	2.176711	-5.044091	-1.388858
C	3.760532	-3.979500	0.041718
C	3.453671	-4.993400	-0.850840
H	-2.437243	0.324052	0.461014
H	-3.305390	-1.639183	1.385242
H	-2.050042	-2.660253	0.734846
H	-0.554287	-0.532103	-1.606392
H	-1.994457	0.435154	-1.711740
H	-4.268515	-1.283719	-0.847750
H	-3.871308	-2.993983	-0.865946
H	-1.757898	-2.567287	-2.008510
H	-2.851509	-1.490082	-2.840446
H	0.147407	0.670832	2.678572
H	-1.593146	0.766883	2.511729
H	-0.348337	-2.387330	-0.320613
H	-2.455277	2.825300	1.781084
H	1.466368	1.686142	0.515872
H	-2.227488	4.963087	0.581970
H	1.693645	3.818701	-0.692202
H	0.240550	-4.152567	-1.469045
H	3.094758	-2.249631	1.107614
H	1.907585	-5.823495	-2.089570
H	4.751491	-3.924569	0.473557
H	4.195295	-5.731973	-1.122805

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	1.728393
O2	C11	1.216948
N3	C10	1.453025
N3	C5	1.454399
N3	C11	1.374637
N4	H35	1.003621
N4	C11	1.372391
N4	C15	1.398021
C5	C7	1.556573
C5	C6	1.542399
C5	H24	1.090378
C6	H26	1.093359
C6	H25	1.090477
C6	C8	1.524720
C7	H28	1.090155
C7	C9	1.535235
C7	H27	1.089515
C8	H29	1.093466
C8	C9	1.530173
C8	H30	1.090210
C9	H31	1.095775
C9	H32	1.089788
C10	C12	1.507506
C10	H34	1.093567
C10	H33	1.087726
C12	C13	1.388089
C12	C14	1.393499
C13	H36	1.084092
C13	C16	1.388356
C14	H37	1.082783
C14	C17	1.383243
C15	C20	1.394931
C15	C19	1.397493
C16	H38	1.081274
C16	C18	1.383122
C17	H39	1.081321
C17	C18	1.388108
C19	H40	1.085285
C19	C21	1.382326
C20	H41	1.076469
C20	C22	1.387318
C21	C23	1.386600
C21	H42	1.082080
C22	C23	1.385214
C22	H43	1.082359
C23	H44	1.081416

Total SCF energy

	Value	Units
Total Energy	-1381.71076067	Eh
Nuclear Repulsion	1991.71615193	Eh
Electronic Energy	-3373.42691260	Eh
One Electron Energy	-5842.68637622	Eh
Two Electron Energy	2469.25946362	Eh
Potential Energy	-2758.60152649	Eh
Kinetic Energy	1376.89076582	Eh
Virial Ratio	2.00350064
Dispersion correction	-0.022556995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.16877	10.56384	-1.60493
y	-29.21221	28.55025	-0.66196
z	-2.11412	1.68906	-0.42506
μ [Debye]			4.54311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.71076067	Eh
Final Single Point Energy	-1381.73331766
Nuclear Repulsion	1991.71615193	Eh
Dispersion correction	-0.022556995	Eh

Report data

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