cumyluron_CONF58_octanol

Title:	cumyluron_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379602
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_CONF58_octanol
Cl	-2.471594	-2.085459	2.796141
O	-0.100421	0.638483	-0.960756
N	1.461560	-0.036085	0.544651
N	-0.722198	0.239916	1.183156
C	2.623858	0.092777	-0.328731
C	2.785372	1.537239	-0.800458
C	2.538730	-0.910977	-1.479875
C	3.844324	-0.265197	0.525989
C	3.181539	1.859227	-2.094485
C	2.590472	2.581285	0.104470
C	0.198844	0.293392	0.178330
C	-2.136025	0.303692	0.895977
C	3.369684	3.183294	-2.476548
C	2.775644	3.902334	-0.272854
C	3.165910	4.211371	-1.569847
C	-2.697921	-0.976777	0.328165
C	-2.876413	-2.119817	1.103805
C	-3.040158	-1.062157	-1.018987
C	-3.378353	-3.299395	0.577623
C	-3.542356	-2.232813	-1.567643
C	-3.710956	-3.353251	-0.767934
H	3.480010	-0.963501	-2.027832
H	1.749445	-0.673135	-2.190269
H	4.756112	-0.178254	-0.064167
H	3.776351	-1.293120	0.889509
H	3.941163	0.396904	1.388334
H	1.643880	-0.237471	1.515860
H	3.345238	1.082138	-2.829351
H	2.280665	2.365008	1.120076
H	-0.456810	-0.186393	2.059168
H	-2.324323	1.117795	0.198156
H	-2.650037	0.569533	1.819500
H	3.672645	3.407030	-3.491927
H	2.612273	4.693271	0.448621
H	3.307404	5.242485	-1.868430
H	-2.912257	-0.188405	-1.646046
H	-3.509426	-4.167942	1.209479
H	-3.799331	-2.269128	-2.618326
H	-4.102469	-4.272406	-1.183754
H	2.343009	-1.905159	-1.076605

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	1.740419
O2	C11	1.227259
N3	H27	1.008486
N3	C11	1.355433
N3	C5	1.459568
N4	H30	1.009736
N4	C12	1.444107
N4	C11	1.364131
C5	C6	1.528098
C5	C8	1.532393
C5	C7	1.529674
C6	C10	1.395318
C6	C9	1.391090
C7	H23	1.088209
C7	H40	1.090565
C7	H22	1.090424
C8	H26	1.091510
C8	H25	1.092425
C8	H24	1.089587
C9	C13	1.390872
C9	H28	1.081986
C10	H29	1.083610
C10	C14	1.386302
C12	H32	1.089851
C12	H31	1.088657
C12	C16	1.509218
C13	C15	1.385847
C13	H33	1.082976
C14	C15	1.389245
C14	H34	1.082958
C15	H35	1.082760
C16	C17	1.392845
C16	C18	1.392564
C17	C19	1.385718
C18	C20	1.386961
C18	H36	1.083053
C19	H37	1.082033
C19	C21	1.387101
C20	C21	1.386846
C20	H38	1.082261
C21	H39	1.082144

Solvation input


CPCM Dielectric	-0.03424342Eh
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	-1304.32564411	Eh
Nuclear Repulsion	1751.82369674	Eh
Electronic Energy	-3056.14934086	Eh
One Electron Energy	-5262.65275230	Eh
Two Electron Energy	2206.50341144	Eh
Potential Energy	-2604.14009715	Eh
Kinetic Energy	1299.81445304	Eh
Virial Ratio	2.00347064
Dispersion correction	-0.019582675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.04316	-18.58203	0.46113
y	5.91893	-6.81115	-0.89222
z	-11.34402	12.56933	1.22531
μ [Debye]			4.02703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.32564411	Eh
Final Single Point Energy	-1304.34522679
CPCM Dielectric	-0.03424342	Eh
Nuclear Repulsion	1751.82369674	Eh
Dispersion correction	-0.019582675	Eh

Report data

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