cumyluron_CONF36_octanol

Title:	cumyluron_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379618
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_CONF36_octanol
Cl	-2.391895	-1.042900	2.736216
O	1.197108	-1.520944	-0.937960
N	2.065369	-0.574074	0.934627
N	0.319122	-2.067275	1.081007
C	2.871939	0.431536	0.242162
C	1.982034	1.271381	-0.675991
C	4.038234	-0.234269	-0.486547
C	3.446409	1.347637	1.326781
C	0.767137	1.758278	-0.190352
C	2.339878	1.592032	-1.980226
C	1.194848	-1.385233	0.280138
C	-0.917444	-2.563824	0.511897
C	-0.065653	2.529564	-0.984917
C	1.508045	2.367734	-2.780545
C	0.300642	2.837411	-2.289364
C	-1.854724	-1.451730	0.105402
C	-2.541144	-0.680144	1.040287
C	-2.013430	-1.113183	-1.236285
C	-3.351970	0.381465	0.671885
C	-2.815480	-0.051777	-1.627837
C	-3.483467	0.698294	-0.671875
H	4.728865	0.507302	-0.889180
H	3.712969	-0.872918	-1.305821
H	2.658314	1.825561	1.911403
H	4.049202	2.135055	0.875609
H	4.085863	0.786616	2.011752
H	1.908124	-0.414570	1.918304
H	0.451626	1.522891	0.819675
H	3.269595	1.231620	-2.399677
H	0.265715	-1.789216	2.049431
H	-1.383269	-3.215307	1.250805
H	-0.697780	-3.189230	-0.351653
H	-1.005627	2.888324	-0.584767
H	1.806622	2.594855	-3.796373
H	-0.350571	3.435277	-2.914215
H	-1.493093	-1.695589	-1.985859
H	-3.873993	0.957492	1.424321
H	-2.913013	0.191782	-2.677563
H	-4.109949	1.530781	-0.964311
H	4.597476	-0.849678	0.218943

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	1.740702
O2	C11	1.225637
N3	C5	1.463323
N3	H27	1.008855
N3	C11	1.357992
N4	H30	1.008967
N4	C12	1.448980
N4	C11	1.368747
C5	C7	1.527926
C5	C6	1.529796
C5	C8	1.531553
C6	C9	1.396026
C6	C10	1.389927
C7	H40	1.090503
C7	H22	1.090418
C7	H23	1.088522
C8	H26	1.092168
C8	H25	1.089469
C8	H24	1.091461
C9	H28	1.084024
C9	C13	1.385552
C10	H29	1.081762
C10	C14	1.390744
C12	H32	1.088625
C12	C16	1.510127
C12	H31	1.089683
C13	C15	1.389433
C13	H33	1.082765
C14	H34	1.082884
C14	C15	1.385524
C15	H35	1.082571
C16	C17	1.393028
C16	C18	1.392812
C17	C19	1.385703
C18	C20	1.386788
C18	H36	1.082501
C19	H37	1.081885
C19	C21	1.386854
C20	H38	1.082016
C20	C21	1.386606
C21	H39	1.082143

Solvation input


CPCM Dielectric	-0.03391829Eh
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	-1304.32376051	Eh
Nuclear Repulsion	1849.39857407	Eh
Electronic Energy	-3153.72233458	Eh
One Electron Energy	-5457.79532271	Eh
Two Electron Energy	2304.07298813	Eh
Potential Energy	-2604.14915212	Eh
Kinetic Energy	1299.82539162	Eh
Virial Ratio	2.00346075
Dispersion correction	-0.023326177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.95160	-18.11949	-0.16789
y	8.35277	-7.53574	0.81703
z	-8.71828	10.06143	1.34314
μ [Debye]			4.01874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.32376051	Eh
Final Single Point Energy	-1304.34708668
CPCM Dielectric	-0.03391829	Eh
Nuclear Repulsion	1849.39857407	Eh
Dispersion correction	-0.023326177	Eh

Report data

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