cumyluron_CONF44_gas

Title:	cumyluron_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379635
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_CONF44_gas
Cl	-2.335810	-3.025008	-1.005657
O	0.967811	-0.157639	1.847127
N	2.056692	-0.947659	0.020998
N	0.274719	-2.110009	0.911428
C	2.896214	0.222953	-0.197969
C	2.038476	1.462717	-0.450464
C	3.701128	-0.057760	-1.472188
C	3.869717	0.398899	0.970862
C	2.484623	2.735666	-0.113370
C	0.810447	1.352220	-1.097343
C	1.092724	-1.001894	0.984537
C	-1.008702	-2.043784	1.577899
C	1.727622	3.861288	-0.406479
C	0.047662	2.471729	-1.385796
C	0.503609	3.735472	-1.042041
C	-1.967903	-1.108913	0.882548
C	-2.602426	-1.452376	-0.307850
C	-2.189747	0.172567	1.377768
C	-3.441732	-0.576379	-0.976280
C	-3.021155	1.066323	0.722484
C	-3.649615	0.690784	-0.454188
H	4.338518	-0.936594	-1.347705
H	4.342594	0.790131	-1.706301
H	4.639735	1.135570	0.740939
H	4.375162	-0.547876	1.161859
H	3.354903	0.703423	1.878658
H	2.106696	-1.679985	-0.665710
H	3.429465	2.866538	0.396198
H	0.424122	0.377664	-1.368116
H	0.261494	-2.622339	0.043861
H	-0.851269	-1.714021	2.602718
H	-1.416291	-3.053528	1.628382
H	2.096891	4.839461	-0.126348
H	-0.911953	2.350392	-1.871263
H	-0.090924	4.612017	-1.263778
H	-1.678610	0.473374	2.281962
H	-3.923853	-0.882211	-1.894613
H	-3.167527	2.058771	1.126323
H	-4.302907	1.380321	-0.972188
H	3.046310	-0.217301	-2.330975

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	1.741031
O2	C11	1.213438
N3	C5	1.457078
N3	C11	1.364032
N3	H27	1.005171
N4	C12	1.447667
N4	H30	1.007636
N4	C11	1.379274
C5	C8	1.531284
C5	C7	1.533075
C5	C6	1.528556
C6	C10	1.392378
C6	C9	1.390352
C7	H22	1.092754
C7	H40	1.091675
C7	H23	1.088672
C8	H24	1.090173
C8	H26	1.087135
C8	H25	1.090109
C9	H28	1.081440
C9	C13	1.387800
C10	C14	1.385044
C10	H29	1.082739
C12	C16	1.509160
C12	H31	1.088018
C12	H32	1.090074
C13	C15	1.384910
C13	H33	1.082430
C14	C15	1.386759
C14	H34	1.082249
C15	H35	1.082113
C16	C18	1.391635
C16	C17	1.391989
C17	C19	1.385137
C18	C20	1.385437
C18	H36	1.081348
C19	H37	1.081346
C19	C21	1.386181
C20	H38	1.081417
C20	C21	1.385839
C21	H39	1.081931

Total SCF energy

	Value	Units
Total Energy	-1304.29468355	Eh
Nuclear Repulsion	1831.53851183	Eh
Electronic Energy	-3135.83319538	Eh
One Electron Energy	-5420.97422495	Eh
Two Electron Energy	2285.14102957	Eh
Potential Energy	-2604.17000667	Eh
Kinetic Energy	1299.87532312	Eh
Virial Ratio	2.00339983
Dispersion correction	-0.022599585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.40283	-18.34596	0.05686
y	13.32240	-13.49850	-0.17610
z	0.42248	-1.24836	-0.82588
μ [Debye]			2.15128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.29468355	Eh
Final Single Point Energy	-1304.31728314
Nuclear Repulsion	1831.53851183	Eh
Dispersion correction	-0.022599585	Eh

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