pencycuron_CONF20_octanol

Title:	pencycuron_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396726
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_CONF20_octanol
Cl	0.083131	6.080025	-0.657566
O	1.536529	-0.759260	1.304007
N	-0.605215	-0.570078	0.598824
N	0.671762	-2.422053	0.018169
C	-1.725244	-1.006806	-0.225705
C	-2.569434	0.109764	-0.843337
C	-2.754722	-1.887904	0.505899
C	-3.775836	-0.664619	-1.360911
C	-4.084285	-1.677270	-0.244750
C	-0.829109	0.531943	1.512272
C	0.589166	-1.223622	0.679746
C	-0.592211	1.904928	0.931394
C	-1.380449	2.968962	1.359023
C	0.410547	2.157715	0.001231
C	1.805408	-3.219310	-0.154927
C	-1.181095	4.255221	0.881575
C	0.622891	3.437634	-0.490742
C	-0.175401	4.478105	-0.044610
C	3.121601	-2.775007	-0.009637
C	1.585983	-4.544891	-0.542883
C	4.174690	-3.650143	-0.239329
C	2.646296	-5.403591	-0.774797
C	3.954327	-4.965027	-0.620126
H	-1.318406	-1.558627	-1.075969
H	-2.036754	0.660746	-1.619596
H	-2.894329	0.828431	-0.087307
H	-2.839376	-1.565588	1.545937
H	-2.441941	-2.933435	0.528193
H	-3.513167	-1.184398	-2.285970
H	-4.623648	-0.017675	-1.588409
H	-4.838348	-1.272866	0.431982
H	-4.489412	-2.607407	-0.643454
H	-0.194631	0.402277	2.389640
H	-1.854823	0.474896	1.883678
H	-0.185649	-2.868975	-0.266570
H	-2.175674	2.795113	2.074710
H	1.044410	1.358724	-0.359410
H	-1.809557	5.066641	1.223857
H	1.406668	3.615077	-1.215099
H	3.340454	-1.759002	0.275097
H	0.571216	-4.907060	-0.665709
H	5.186925	-3.285360	-0.117754
H	2.443895	-6.423485	-1.076407
H	4.785231	-5.635282	-0.796348

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	1.734561
O2	C11	1.225900
N3	C5	1.457753
N3	C10	1.448781
N3	C11	1.363897
N4	C11	1.371402
N4	H35	1.007953
N4	C15	1.396687
C5	C7	1.539936
C5	H24	1.092233
C5	C6	1.529985
C6	H25	1.090829
C6	H26	1.092529
C6	C8	1.524125
C7	H28	1.091542
C7	H27	1.092123
C7	C9	1.541291
C8	H30	1.090448
C8	H29	1.093115
C8	C9	1.538317
C9	H32	1.090068
C9	H31	1.090926
C10	H33	1.090482
C10	H34	1.092376
C10	C12	1.509512
C12	C13	1.391529
C12	C14	1.390909
C13	H36	1.083888
C13	C16	1.386420
C14	C17	1.387559
C14	H37	1.081772
C15	C19	1.396738
C15	C20	1.398507
C16	H38	1.081908
C16	C18	1.385250
C17	H39	1.081890
C17	C18	1.385238
C19	H40	1.077607
C19	C21	1.388387
C20	C22	1.383985
C20	H41	1.084437
C21	H42	1.082805
C21	C23	1.386537
C22	C23	1.388239
C22	H43	1.082644
C23	H44	1.081988

Solvation input


CPCM Dielectric	-0.03145447Eh
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	-1381.74159678	Eh
Nuclear Repulsion	1968.12326564	Eh
Electronic Energy	-3349.86486242	Eh
One Electron Energy	-5795.93588138	Eh
Two Electron Energy	2446.07101896	Eh
Potential Energy	-2758.58842887	Eh
Kinetic Energy	1376.84683209	Eh
Virial Ratio	2.00355505
Dispersion correction	-0.021598531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.06884	13.55291	-2.51593
y	-28.07102	26.53133	-1.53969
z	-0.92956	0.33647	-0.59309
μ [Debye]			7.64753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.74159678	Eh
Final Single Point Energy	-1381.76319531
CPCM Dielectric	-0.03145447	Eh
Nuclear Repulsion	1968.12326564	Eh
Dispersion correction	-0.021598531	Eh

Report data

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