cumyluron_CONF79_octanol

Title:	cumyluron_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379597
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_CONF79_octanol
Cl	-1.729468	0.580851	-0.663080
O	1.193434	-1.099518	-1.253726
N	1.899630	-0.796272	0.887207
N	-0.042328	-1.925194	0.463767
C	2.976715	0.147359	0.590501
C	2.416792	1.387277	-0.107868
C	4.089693	-0.540275	-0.198761
C	3.554731	0.571367	1.944641
C	2.952721	1.901250	-1.283567
C	1.329422	2.050293	0.461816
C	1.024541	-1.255219	-0.049861
C	-1.128880	-2.425777	-0.337946
C	2.420593	3.042477	-1.873553
C	0.796083	3.188048	-0.121790
C	1.341282	3.691929	-1.295896
C	-2.464751	-1.907744	0.129618
C	-2.825652	-0.564320	0.036795
C	-3.391485	-2.779948	0.693566
C	-4.054402	-0.104076	0.483083
C	-4.627314	-2.339038	1.144389
C	-4.958227	-0.997205	1.039192
H	4.958005	0.111842	-0.300315
H	3.777399	-0.843775	-1.196190
H	3.966793	-0.289745	2.475057
H	2.798804	1.031493	2.583481
H	4.356887	1.295413	1.806555
H	1.614822	-0.846875	1.853676
H	3.790100	1.413750	-1.764729
H	0.878903	1.669085	1.370463
H	-0.127761	-2.030710	1.462589
H	-1.152210	-3.518422	-0.312797
H	-0.949143	-2.142559	-1.374443
H	2.851741	3.418031	-2.793167
H	-0.050536	3.680709	0.339668
H	0.924683	4.578630	-1.756639
H	-3.132766	-3.828707	0.779179
H	-4.306349	0.944384	0.394216
H	-5.327058	-3.041664	1.577291
H	-5.917898	-0.637839	1.386755
H	4.412304	-1.432897	0.338069

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	1.732877
O2	C11	1.225585
N3	C11	1.361804
N3	C5	1.462391
N3	H27	1.008830
N4	C11	1.360474
N4	C12	1.440112
N4	H30	1.008007
C5	C8	1.532182
C5	C7	1.527905
C5	C6	1.529258
C6	C9	1.390560
C6	C10	1.395172
C7	H40	1.090430
C7	H22	1.090658
C7	H23	1.088349
C8	H25	1.091448
C8	H26	1.089387
C8	H24	1.092085
C9	H28	1.081840
C9	C13	1.390555
C10	H29	1.083479
C10	C14	1.385472
C12	H32	1.089424
C12	C16	1.507158
C12	H31	1.093183
C13	H33	1.082875
C13	C15	1.385781
C14	H34	1.082784
C14	C15	1.389123
C15	H35	1.082625
C16	C18	1.391982
C16	C17	1.394150
C17	C19	1.385938
C18	H36	1.083587
C18	C20	1.387414
C19	C21	1.387024
C19	H37	1.081963
C20	C21	1.386032
C20	H38	1.082002
C21	H39	1.082087

Solvation input


CPCM Dielectric	-0.03753087Eh
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	-1304.32286453	Eh
Nuclear Repulsion	1810.55114434	Eh
Electronic Energy	-3114.87400888	Eh
One Electron Energy	-5380.49177543	Eh
Two Electron Energy	2265.61776655	Eh
Potential Energy	-2604.15544755	Eh
Kinetic Energy	1299.83258302	Eh
Virial Ratio	2.00345451
Dispersion correction	-0.021054828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.39743	-16.20640	-0.80897
y	-1.31923	0.56313	-0.75610
z	7.46764	-4.84843	2.61921
μ [Debye]			7.22799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.32286453	Eh
Final Single Point Energy	-1304.34391936
CPCM Dielectric	-0.03753087	Eh
Nuclear Repulsion	1810.55114434	Eh
Dispersion correction	-0.021054828	Eh

Report data

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