pencycuron_CONF18_gas

Title:	pencycuron_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396747
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_CONF18_gas
Cl	1.912278	5.149634	-0.707932
O	-1.097367	-2.502876	-0.367620
N	-1.581620	-0.514437	0.615170
N	0.616101	-1.197134	0.383934
C	-3.003716	-0.651921	0.308638
C	-3.715335	-1.902150	0.894348
C	-3.351040	-0.631125	-1.192547
C	-4.392967	-2.588094	-0.293472
C	-4.633717	-1.451815	-1.286539
C	-1.161465	0.492658	1.562360
C	-0.712598	-1.484473	0.170106
C	-0.389456	1.654244	0.970191
C	-0.522683	2.015745	-0.365149
C	0.472666	2.392127	1.775395
C	1.722821	-1.991690	0.071748
C	0.178767	3.092048	-0.884987
C	1.179262	3.471755	1.271253
C	1.026982	3.816001	-0.062699
C	2.969449	-1.362105	0.095361
C	1.661802	-3.353423	-0.222663
C	4.127725	-2.069958	-0.167944
C	2.832522	-4.048568	-0.485517
C	4.069036	-3.423504	-0.462959
H	-3.463400	0.232607	0.752451
H	-4.463635	-1.581524	1.623115
H	-3.027183	-2.562044	1.418621
H	-2.568852	-1.109834	-1.780100
H	-3.467601	0.388932	-1.564594
H	-5.308527	-3.110483	-0.013569
H	-3.713727	-3.319820	-0.731885
H	-4.835965	-1.801230	-2.299484
H	-5.495211	-0.852960	-0.975275
H	-0.571495	0.041818	2.367752
H	-2.056910	0.884198	2.048643
H	0.855351	-0.240132	0.587202
H	-1.172059	1.443662	-1.015549
H	0.602007	2.120381	2.816913
H	0.071237	3.362061	-1.926368
H	1.848242	4.034891	1.907105
H	3.033142	-0.302285	0.318647
H	0.715743	-3.866906	-0.255856
H	5.079508	-1.555619	-0.144272
H	2.767080	-5.104486	-0.713752
H	4.972012	-3.980504	-0.672305

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	1.725877
O2	C11	1.214224
N3	C10	1.444970
N3	C5	1.461239
N3	C11	1.376318
N4	H35	1.007180
N4	C15	1.397715
N4	C11	1.376128
C5	C7	1.540981
C5	H24	1.091178
C5	C6	1.553232
C6	C8	1.529909
C6	H26	1.088060
C6	H25	1.092637
C7	H28	1.092026
C7	H27	1.089128
C7	C9	1.525656
C8	H29	1.090636
C8	H30	1.090411
C8	C9	1.528160
C9	H32	1.094388
C9	H31	1.090437
C10	C12	1.515237
C10	H33	1.095435
C10	H34	1.091603
C12	C14	1.391431
C12	C13	1.389808
C13	H36	1.082584
C13	C16	1.385890
C14	C17	1.385292
C14	H37	1.084129
C15	C20	1.394531
C15	C19	1.396788
C16	C18	1.385545
C16	H38	1.081177
C17	H39	1.081186
C17	C18	1.386046
C19	C21	1.382747
C19	H40	1.084957
C20	C22	1.386688
C20	H41	1.076937
C21	H42	1.082126
C21	C23	1.386566
C22	C23	1.385706
C22	H43	1.082283
C23	H44	1.081407

Total SCF energy

	Value	Units
Total Energy	-1381.71140223	Eh
Nuclear Repulsion	2002.70462990	Eh
Electronic Energy	-3384.41603213	Eh
One Electron Energy	-5864.81986350	Eh
Two Electron Energy	2480.40383137	Eh
Potential Energy	-2758.61005002	Eh
Kinetic Energy	1376.89864779	Eh
Virial Ratio	2.00349536
Dispersion correction	-0.022316271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.35131	20.99308	-0.35823
y	-23.08249	23.94459	0.86211
z	2.30264	-1.47135	0.83129
μ [Debye]			3.17735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.71140223	Eh
Final Single Point Energy	-1381.7337185
Nuclear Repulsion	2002.7046299	Eh
Dispersion correction	-0.022316271	Eh

Report data

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