pencycuron_CONF2_octanol

Title:	pencycuron_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396727
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_CONF2_octanol
Cl	1.784037	4.980257	-0.624558
O	-0.622708	-2.788017	-0.869016
N	-1.513384	-0.932348	0.094976
N	0.719600	-1.453741	0.391104
C	-2.845005	-1.245024	-0.415102
C	-3.624280	-0.014200	-0.951157
C	-3.766653	-1.889088	0.636747
C	-4.935935	0.028303	-0.161993
C	-5.165204	-1.424456	0.248338
C	-1.395031	0.143490	1.055032
C	-0.484609	-1.790047	-0.172532
C	-0.589933	1.339994	0.594884
C	-0.149290	2.255760	1.546755
C	-0.278499	1.567479	-0.740229
C	1.959091	-2.071056	0.207706
C	0.575033	3.378822	1.182823
C	0.449071	2.686186	-1.122359
C	0.869388	3.584401	-0.156532
C	2.150877	-3.359215	-0.296155
C	3.080662	-1.327564	0.592294
C	3.438398	-3.867383	-0.413445
C	4.355860	-1.850848	0.477133
C	4.547588	-3.127991	-0.033139
H	-2.706212	-1.945003	-1.234120
H	-3.827312	-0.157220	-2.013766
H	-3.060901	0.916327	-0.872078
H	-3.523657	-1.512342	1.634904
H	-3.653933	-2.973814	0.666823
H	-5.760893	0.451294	-0.736696
H	-4.819050	0.644529	0.734258
H	-5.889387	-1.533294	1.057093
H	-5.537520	-2.002970	-0.602156
H	-0.992634	-0.222836	2.005717
H	-2.402486	0.484326	1.299622
H	0.788741	-0.572816	0.876047
H	-0.370185	2.091522	2.595129
H	-0.594979	0.868582	-1.503868
H	0.909627	4.078752	1.936635
H	0.686391	2.846161	-2.165629
H	1.316264	-3.972524	-0.591936
H	2.949268	-0.324594	0.983632
H	3.566456	-4.867420	-0.808437
H	5.203394	-1.250826	0.783161
H	5.543896	-3.538614	-0.130751

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	1.733218
O2	C11	1.224788
N3	C11	1.365865
N3	C5	1.459849
N3	C10	1.446770
N4	C15	1.396800
N4	H35	1.007958
N4	C11	1.371461
C5	H24	1.086289
C5	C7	1.539688
C5	C6	1.552273
C6	C8	1.531347
C6	H26	1.090656
C6	H25	1.091245
C7	H27	1.094213
C7	H28	1.090982
C7	C9	1.524037
C8	H30	1.093921
C8	H29	1.090761
C8	C9	1.526907
C9	H31	1.091041
C9	H32	1.093909
C10	H33	1.095409
C10	C12	1.513784
C10	H34	1.091311
C12	C14	1.389700
C12	C13	1.392427
C13	H36	1.083908
C13	C16	1.385048
C14	C17	1.388123
C14	H37	1.082479
C15	C20	1.399503
C15	C19	1.396428
C16	H38	1.081706
C16	C18	1.386643
C17	H39	1.081816
C17	C18	1.384297
C19	C21	1.389137
C19	H40	1.077132
C20	C22	1.383191
C20	H41	1.084601
C21	C23	1.386231
C21	H42	1.082816
C22	H43	1.082586
C22	C23	1.388608
C23	H44	1.082021

Solvation input


CPCM Dielectric	-0.02926149Eh
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	-1381.74128142	Eh
Nuclear Repulsion	2000.82800680	Eh
Electronic Energy	-3382.56928822	Eh
One Electron Energy	-5860.95337886	Eh
Two Electron Energy	2478.38409064	Eh
Potential Energy	-2758.59574500	Eh
Kinetic Energy	1376.85446358	Eh
Virial Ratio	2.00354926
Dispersion correction	-0.022250148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.10575	22.09270	-1.01305
y	-18.57557	19.82834	1.25277
z	4.51767	-2.97994	1.53774
μ [Debye]			5.66105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.74128142	Eh
Final Single Point Energy	-1381.76353157
CPCM Dielectric	-0.02926149	Eh
Nuclear Repulsion	2000.8280068	Eh
Dispersion correction	-0.022250148	Eh

Report data

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