pencycuron_CONF4_octanol

Title:	pencycuron_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396725
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_octanol
Cl	-0.516080	5.845213	1.259676
O	1.598734	-0.805846	-1.730520
N	-0.564813	-0.380020	-1.188919
N	0.569812	-2.163454	-0.233946
C	-1.769611	-0.563488	-0.381400
C	-1.633050	-0.260340	1.123617
C	-2.484474	-1.943612	-0.479987
C	-2.771334	-1.057291	1.752076
C	-2.761566	-2.369570	0.967681
C	-0.567920	0.804255	-2.034931
C	0.594940	-1.093380	-1.086706
C	-0.540918	2.083289	-1.236275
C	0.540936	2.383088	-0.410606
C	-1.607162	2.972839	-1.281109
C	1.591178	-3.064225	0.074001
C	0.555951	3.535537	0.357028
C	-1.608640	4.136201	-0.522141
C	-0.524881	4.403943	0.295320
C	1.293311	-4.007637	1.064620
C	2.852951	-3.100447	-0.523687
C	2.223916	-4.954173	1.451196
C	3.777253	-4.056946	-0.122741
C	3.480219	-4.987314	0.860383
H	-2.469126	0.170488	-0.779608
H	-1.692854	0.810630	1.321045
H	-0.673381	-0.599817	1.521595
H	-1.917508	-2.685208	-1.043843
H	-3.423296	-1.814296	-1.019366
H	-3.722023	-0.537437	1.601897
H	-2.646170	-1.200422	2.826192
H	-1.963067	-3.016278	1.346941
H	-3.688624	-2.935170	1.066200
H	-1.463954	0.782488	-2.659166
H	0.283372	0.763583	-2.710376
H	-0.272725	-2.336675	0.287068
H	1.390779	1.713226	-0.361866
H	-2.459729	2.759498	-1.915043
H	1.402361	3.753950	0.994351
H	-2.449322	4.815605	-0.567783
H	0.317619	-3.997093	1.538265
H	3.125021	-2.399200	-1.294177
H	1.961723	-5.669135	2.220642
H	4.749685	-4.066688	-0.599034
H	4.211716	-5.725619	1.161038

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	1.734162
O2	C11	1.226693
N3	C10	1.455422
N3	C5	1.461946
N3	C11	1.365415
N4	H35	1.005649
N4	C11	1.368535
N4	C15	1.396212
C5	C7	1.557399
C5	H24	1.089317
C5	C6	1.541306
C6	H25	1.090656
C6	H26	1.092976
C6	C8	1.525051
C7	H27	1.090573
C7	H28	1.090431
C7	C9	1.534263
C8	H30	1.090815
C8	H29	1.093897
C8	C9	1.528871
C9	H32	1.090434
C9	H31	1.095294
C10	H33	1.092255
C10	C12	1.508147
C10	H34	1.087464
C12	C14	1.389311
C12	C13	1.393563
C13	H36	1.083201
C13	C16	1.384784
C14	H37	1.083631
C14	C17	1.389045
C15	C19	1.400027
C15	C20	1.396644
C16	C18	1.387853
C16	H38	1.081802
C17	C18	1.383641
C17	H39	1.081859
C19	C21	1.382533
C19	H40	1.084632
C20	H41	1.076766
C20	C22	1.389238
C21	H42	1.082572
C21	C23	1.388688
C22	C23	1.385766
C22	H43	1.082855
C23	H44	1.081931

Solvation input


CPCM Dielectric	-0.02782911Eh
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	-1381.73820131	Eh
Nuclear Repulsion	2000.26207748	Eh
Electronic Energy	-3382.00027879	Eh
One Electron Energy	-5859.97271038	Eh
Two Electron Energy	2477.97243159	Eh
Potential Energy	-2758.58380078	Eh
Kinetic Energy	1376.84559947	Eh
Virial Ratio	2.00355349
Dispersion correction	-0.023098624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.17749	7.80454	-2.37294
y	-28.14744	27.26767	-0.87977
z	1.11905	-0.48980	0.62924
μ [Debye]			6.62859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.73820131	Eh
Final Single Point Energy	-1381.76129993
CPCM Dielectric	-0.02782911	Eh
Nuclear Repulsion	2000.26207748	Eh
Dispersion correction	-0.023098624	Eh

Report data

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