pencycuron_CONF81_octanol

Title:	pencycuron_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396716
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_CONF81_octanol
Cl	1.314340	5.640734	0.323023
O	0.756779	-0.555350	-1.358021
N	-1.192601	-0.647314	-0.223078
N	0.528246	-2.134947	0.263099
C	-2.240568	-1.425602	0.432286
C	-3.266872	-2.027277	-0.547634
C	-3.072976	-0.621352	1.466074
C	-4.558431	-2.083154	0.259392
C	-4.532975	-0.762450	1.026342
C	-1.612368	0.532356	-0.956770
C	0.069559	-1.093000	-0.499628
C	-0.846485	1.785268	-0.614748
C	-0.307567	2.008196	0.647686
C	-0.707408	2.779105	-1.577840
C	1.767042	-2.772804	0.185214
C	0.357673	3.189364	0.943505
C	-0.051774	3.968264	-1.299414
C	0.478804	4.163021	-0.034715
C	2.619620	-2.732687	-0.920323
C	2.142306	-3.539298	1.293786
C	3.820559	-3.429630	-0.889261
C	3.338780	-4.234030	1.306746
C	4.194819	-4.180193	0.215021
H	-1.780385	-2.256707	0.959963
H	-2.941360	-2.995089	-0.931603
H	-3.405146	-1.368692	-1.409136
H	-2.753799	0.419281	1.539320
H	-2.931304	-1.056132	2.456933
H	-4.536652	-2.925201	0.957352
H	-5.444927	-2.201998	-0.365167
H	-4.806825	0.053722	0.351799
H	-5.231622	-0.735685	1.863415
H	-2.664945	0.705309	-0.725593
H	-1.571707	0.368221	-2.037161
H	0.009779	-2.364877	1.095545
H	-0.388422	1.251303	1.417903
H	-1.109525	2.624083	-2.572162
H	0.776492	3.342601	1.929253
H	0.049841	4.725887	-2.064999
H	2.362156	-2.172163	-1.804050
H	1.487662	-3.589240	2.156717
H	4.469543	-3.382066	-1.754744
H	3.602573	-4.817243	2.179931
H	5.134123	-4.717161	0.224022

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	1.734858
O2	C11	1.224001
N3	C10	1.451251
N3	C5	1.460640
N3	C11	1.366808
N4	H35	1.007294
N4	C11	1.370328
N4	C15	1.395544
C5	H24	1.086714
C5	C6	1.541284
C5	C7	1.551915
C6	H26	1.093179
C6	H25	1.090894
C6	C8	1.523987
C7	H27	1.090943
C7	C9	1.531297
C7	H28	1.091286
C8	H30	1.090905
C8	C9	1.527455
C8	H29	1.093922
C9	H32	1.090649
C9	H31	1.093681
C10	C12	1.507761
C10	H34	1.093544
C10	H33	1.091455
C12	C13	1.390636
C12	C14	1.390899
C13	C16	1.387520
C13	H36	1.082894
C14	H37	1.083700
C14	C17	1.386173
C15	C19	1.396678
C15	C20	1.399024
C16	C18	1.385495
C16	H38	1.081938
C17	C18	1.385246
C17	H39	1.081868
C19	C21	1.388866
C19	H40	1.077705
C20	C22	1.383608
C20	H41	1.084298
C21	H42	1.082822
C21	C23	1.386670
C22	H43	1.082671
C22	C23	1.388368
C23	H44	1.081992

Solvation input


CPCM Dielectric	-0.03408020Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1381.73944274	Eh
Nuclear Repulsion	1973.49772983	Eh
Electronic Energy	-3355.23717257	Eh
One Electron Energy	-5807.12636341	Eh
Two Electron Energy	2451.88919084	Eh
Potential Energy	-2758.59047808	Eh
Kinetic Energy	1376.85103534	Eh
Virial Ratio	2.00355043
Dispersion correction	-0.021246549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.01422	19.57415	-2.44007
y	-27.66412	26.00801	-1.65611
z	2.85484	-1.58800	1.26684
μ [Debye]			8.15814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.73944274	Eh
Final Single Point Energy	-1381.76068929
CPCM Dielectric	-0.0340802	Eh
Nuclear Repulsion	1973.49772983	Eh
Dispersion correction	-0.021246549	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License