cumyluron_CONF54_octanol

Title:	cumyluron_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379603
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
cumyluron_CONF54_octanol
Cl	-2.401443	-3.800399	0.170767
O	0.679453	0.622420	1.520454
N	1.872940	-0.567747	-0.004444
N	0.097957	-1.528273	1.081923
C	2.980413	0.373207	-0.149273
C	2.454688	1.763041	-0.497521
C	3.812617	-0.121585	-1.337413
C	3.862110	0.356240	1.101439
C	1.431485	1.901454	-1.435513
C	3.012761	2.918825	0.038004
C	0.873979	-0.420192	0.903702
C	-1.185065	-1.450882	1.741420
C	0.976028	3.153004	-1.818432
C	2.560184	4.176260	-0.345942
C	1.539114	4.300613	-1.273928
C	-2.316297	-1.155945	0.787878
C	-2.930577	-2.148771	0.028436
C	-2.758971	0.152559	0.604628
C	-3.958660	-1.869804	-0.858483
C	-3.777864	0.455283	-0.285828
C	-4.382892	-0.559217	-1.013065
H	4.653120	0.548391	-1.515286
H	3.218908	-0.166967	-2.251456
H	4.157436	-0.670990	1.319699
H	3.348861	0.752980	1.976803
H	4.778015	0.929888	0.957231
H	2.031786	-1.489448	-0.383468
H	0.975218	1.019338	-1.868015
H	3.808346	2.859944	0.768526
H	0.242435	-2.320399	0.474340
H	-1.139522	-0.672803	2.500446
H	-1.361262	-2.386549	2.271779
H	0.175583	3.232681	-2.543426
H	3.009097	5.060097	0.089849
H	1.182373	5.279482	-1.568108
H	-2.291242	0.945676	1.174988
H	-4.423333	-2.666593	-1.423843
H	-4.100806	1.480633	-0.409055
H	-5.185043	-0.337489	-1.704662
H	4.216173	-1.118389	-1.142853

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	C17	1.740148
O2	C11	1.226892
N3	H27	1.009170
N3	C5	1.460434
N3	C11	1.358096
N4	C12	1.444670
N4	H30	1.008709
N4	C11	1.364484
C5	C8	1.530346
C5	C7	1.532664
C5	C6	1.526205
C6	C9	1.394966
C6	C10	1.390708
C7	H40	1.092854
C7	H23	1.090882
C7	H22	1.089473
C8	H25	1.089536
C8	H24	1.090897
C8	H26	1.090298
C9	C13	1.385801
C9	H28	1.083220
C10	C14	1.390462
C10	H29	1.081705
C12	C16	1.508614
C12	H31	1.087935
C12	H32	1.089862
C13	C15	1.389445
C13	H33	1.082902
C14	H34	1.082869
C14	C15	1.385354
C15	H35	1.082585
C16	C17	1.392765
C16	C18	1.393457
C17	C19	1.386147
C18	C20	1.386613
C18	H36	1.083105
C19	C21	1.386184
C19	H37	1.081862
C20	C21	1.387135
C20	H38	1.082044
C21	H39	1.082089

Solvation input


CPCM Dielectric	-0.03370864Eh
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	-1304.32453448	Eh
Nuclear Repulsion	1759.99172456	Eh
Electronic Energy	-3064.31625904	Eh
One Electron Energy	-5278.83984236	Eh
Two Electron Energy	2214.52358332	Eh
Potential Energy	-2604.14545349	Eh
Kinetic Energy	1299.82091900	Eh
Virial Ratio	2.00346480
Dispersion correction	-0.019728453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.62832	-19.33527	0.29305
y	14.83827	-16.04956	-1.21129
z	-3.07894	1.90438	-1.17456
μ [Debye]			4.35286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.32453448	Eh
Final Single Point Energy	-1304.34426293
CPCM Dielectric	-0.03370864	Eh
Nuclear Repulsion	1759.99172456	Eh
Dispersion correction	-0.019728453	Eh

Report data

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