cumyluron_CONF2_gas

Title:	cumyluron_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379638
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_CONF2_gas
Cl	-1.840895	1.086926	1.630220
O	0.940722	-3.088649	-0.302618
N	2.276444	-1.291538	-0.511926
N	0.525409	-1.299005	1.031621
C	2.842211	0.009407	-0.185347
C	1.788077	1.108144	-0.336987
C	3.934723	0.276938	-1.228278
C	3.492464	-0.019776	1.203845
C	1.789627	2.246812	0.463059
C	0.822668	1.008674	-1.338466
C	1.221960	-1.958729	0.053164
C	-0.795530	-1.776716	1.378903
C	0.857437	3.257375	0.267205
C	-0.109799	2.013350	-1.532457
C	-0.096160	3.144657	-0.729714
C	-1.837183	-1.322035	0.388278
C	-2.357179	-0.031567	0.407766
C	-2.260260	-2.169464	-0.631626
C	-3.273381	0.405735	-0.534591
C	-3.174593	-1.749952	-1.584778
C	-3.683244	-0.461371	-1.534417
H	4.724267	-0.476555	-1.167837
H	4.389177	1.252194	-1.060540
H	4.054713	0.891051	1.410182
H	4.194461	-0.852611	1.249318
H	2.764936	-0.159018	2.002935
H	2.805233	-1.874922	-1.138921
H	2.518144	2.361153	1.254623
H	0.787320	0.125745	-1.963424
H	0.637568	-0.299559	1.102904
H	-1.033748	-1.422691	2.381657
H	-0.770878	-2.863074	1.420402
H	0.875614	4.130964	0.905603
H	-0.858779	1.902017	-2.305366
H	-0.829969	3.926378	-0.874394
H	-1.846297	-3.168076	-0.678260
H	-3.659280	1.414542	-0.484498
H	-3.486388	-2.428259	-2.367576
H	-4.399334	-0.125162	-2.272491
H	3.523296	0.271319	-2.238172

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	1.735503
O2	C11	1.217536
N3	C5	1.455749
N3	H27	1.006517
N3	C11	1.369820
N4	H30	1.008243
N4	C12	1.446960
N4	C11	1.370327
C5	C8	1.534124
C5	C7	1.533904
C5	C6	1.530169
C6	C10	1.394586
C6	C9	1.391632
C7	H40	1.090500
C7	H23	1.088939
C7	H22	1.093062
C8	H25	1.090175
C8	H26	1.089601
C8	H24	1.090094
C9	C13	1.388731
C9	H28	1.081843
C10	H29	1.082306
C10	C14	1.384378
C12	C16	1.507685
C12	H32	1.087430
C12	H31	1.089769
C13	H33	1.082146
C13	C15	1.384160
C14	C15	1.387241
C14	H34	1.082014
C15	H35	1.081894
C16	C18	1.391882
C16	C17	1.391432
C17	C19	1.385170
C18	C20	1.385819
C18	H36	1.082019
C19	H37	1.081258
C19	C21	1.385465
C20	C21	1.386255
C20	H38	1.081707
C21	H39	1.081931

Total SCF energy

	Value	Units
Total Energy	-1304.29626543	Eh
Nuclear Repulsion	1886.63589848	Eh
Electronic Energy	-3190.93216391	Eh
One Electron Energy	-5530.88299296	Eh
Two Electron Energy	2339.95082905	Eh
Potential Energy	-2604.17965996	Eh
Kinetic Energy	1299.88339453	Eh
Virial Ratio	2.00339482
Dispersion correction	-0.025196711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.35669	-16.05248	0.30421
y	0.74662	0.41609	1.16271
z	-6.14931	5.89232	-0.25699
μ [Debye]			3.12391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.29626543	Eh
Final Single Point Energy	-1304.32146214
Nuclear Repulsion	1886.63589848	Eh
Dispersion correction	-0.025196711	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License