cumyluron_CONF77_octanol

Title:	cumyluron_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379598
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_CONF77_octanol
Cl	-1.755492	0.602795	-0.593364
O	1.181680	-1.070303	-1.259701
N	1.887762	-0.782874	0.881828
N	-0.050728	-1.917582	0.449482
C	2.977538	0.145707	0.584991
C	2.435008	1.391355	-0.117284
C	4.083269	-0.558430	-0.200292
C	3.560268	0.567634	1.938036
C	2.986998	1.902561	-1.286749
C	1.349479	2.064373	0.444266
C	1.014542	-1.239376	-0.056810
C	-1.136470	-2.408762	-0.359827
C	2.471467	3.050130	-1.879429
C	0.832103	3.207880	-0.142671
C	1.392264	3.708156	-1.311389
C	-2.476947	-1.913111	0.118675
C	-2.847151	-0.570182	0.065033
C	-3.401576	-2.809362	0.647648
C	-4.082770	-0.133335	0.515798
C	-4.644161	-2.392009	1.102158
C	-4.984160	-1.049952	1.036664
H	3.768035	-0.863608	-1.196267
H	4.395341	-1.451789	0.341722
H	2.810804	1.041242	2.574338
H	4.372167	1.280073	1.795827
H	3.961912	-0.296020	2.472333
H	1.613438	-0.847060	1.850507
H	3.823538	1.407271	-1.761517
H	0.888215	1.687460	1.349215
H	-0.134768	-2.036412	1.447033
H	-1.151806	-3.501819	-0.358831
H	-0.960849	-2.101852	-1.390355
H	2.914265	3.422303	-2.794906
H	-0.013138	3.708710	0.312571
H	0.988395	4.599583	-1.774372
H	-3.135572	-3.858363	0.702145
H	-4.343350	0.915097	0.456907
H	-5.341700	-3.113574	1.506602
H	-5.949813	-0.708651	1.385913
H	4.959303	0.082883	-0.303997

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	1.732363
O2	C11	1.226160
N3	C11	1.360863
N3	C5	1.462186
N3	H27	1.008817
N4	C11	1.360550
N4	C12	1.440512
N4	H30	1.008113
C5	C8	1.532425
C5	C7	1.528110
C5	C6	1.529434
C6	C9	1.390566
C6	C10	1.395229
C7	H23	1.090531
C7	H40	1.090629
C7	H22	1.088335
C8	H24	1.091275
C8	H25	1.089483
C8	H26	1.092103
C9	H28	1.081904
C9	C13	1.390668
C10	H29	1.083402
C10	C14	1.385562
C12	H32	1.089507
C12	C16	1.507154
C12	H31	1.093165
C13	H33	1.082904
C13	C15	1.385766
C14	H34	1.082824
C14	C15	1.389229
C15	H35	1.082638
C16	C18	1.392127
C16	C17	1.394054
C17	C19	1.385922
C18	H36	1.083573
C18	C20	1.387365
C19	C21	1.387080
C19	H37	1.081933
C20	C21	1.386004
C20	H38	1.082031
C21	H39	1.082103

Solvation input


CPCM Dielectric	-0.03757248Eh
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	-1304.32303450	Eh
Nuclear Repulsion	1808.06999643	Eh
Electronic Energy	-3112.39303092	Eh
One Electron Energy	-5375.53967177	Eh
Two Electron Energy	2263.14664085	Eh
Potential Energy	-2604.15035914	Eh
Kinetic Energy	1299.82732464	Eh
Virial Ratio	2.00345870
Dispersion correction	-0.020985414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.54342	-16.33300	-0.78959
y	-1.50999	0.70183	-0.80816
z	7.13699	-4.53599	2.60100
μ [Debye]			7.20804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.3230345	Eh
Final Single Point Energy	-1304.34401991
CPCM Dielectric	-0.03757248	Eh
Nuclear Repulsion	1808.06999643	Eh
Dispersion correction	-0.020985414	Eh

Report data

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