ofurace_CONF3_gas

Title:	ofurace_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379953
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
ofurace_CONF3_gas
Cl	-1.014959	-2.975113	0.675515
O	3.671253	0.799709	-0.389180
O	2.373960	2.052514	0.899986
O	1.826778	-1.198266	1.068611
N	0.299214	0.058268	0.010065
C	1.363288	0.619521	-0.803990
C	2.095757	-0.343961	-1.745289
C	3.553215	-0.305034	-1.275514
C	-1.040747	0.522432	-0.153644
C	2.493095	1.235293	0.039465
C	-1.579324	1.410405	0.786271
C	-1.776855	0.101966	-1.265772
C	0.664238	-0.891743	0.910363
C	-2.885791	1.850027	0.601132
C	-3.076164	0.573737	-1.416650
C	-0.794041	1.882615	1.973537
C	-1.196893	-0.820055	-2.295439
C	-0.436731	-1.607193	1.669740
C	-3.630388	1.437722	-0.489735
H	0.912047	1.441187	-1.362570
H	2.009289	0.001369	-2.775543
H	1.691445	-1.352984	-1.708996
H	3.832250	-1.212017	-0.740691
H	4.255150	-0.151501	-2.094374
H	-3.318632	2.532300	1.321754
H	-3.659331	0.251305	-2.270028
H	0.178549	2.279971	1.690863
H	-1.338635	2.661206	2.505024
H	-0.605352	1.083051	2.694268
H	-0.688559	-1.669511	-1.842629
H	-1.978790	-1.211560	-2.944082
H	-0.478036	-0.305796	-2.936480
H	-0.016352	-2.014530	2.585350
H	-1.299498	-0.988787	1.899643
H	-4.644606	1.792139	-0.618212

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	C18	1.787187
O2	C10	1.327225
O2	C8	1.421259
O3	C10	1.192703
O4	C13	1.212641
N5	C6	1.452565
N5	C13	1.358786
N5	C9	1.427496
C6	H20	1.091222
C6	C10	1.538524
C6	C7	1.533249
C7	C8	1.531792
C7	H22	1.087618
C7	H21	1.090024
C8	H24	1.089411
C8	H23	1.089272
C9	C12	1.398383
C9	C11	1.400715
C11	C14	1.390827
C11	C16	1.499751
C12	C15	1.390516
C12	C17	1.498897
C13	C18	1.516791
C14	H25	1.082656
C14	C19	1.383622
C15	C19	1.383042
C15	H26	1.082728
C16	H29	1.092867
C16	H28	1.088699
C16	H27	1.087993
C17	H32	1.091857
C17	H30	1.088584
C17	H31	1.088750
C18	H33	1.086731
C18	H34	1.086116
C19	H35	1.082015

Total SCF energy

	Value	Units
Total Energy	-1283.86611554	Eh
Nuclear Repulsion	1679.12048977	Eh
Electronic Energy	-2962.98660531	Eh
One Electron Energy	-5093.49842116	Eh
Two Electron Energy	2130.51181585	Eh
Potential Energy	-2563.56517167	Eh
Kinetic Energy	1279.69905613	Eh
Virial Ratio	2.00325628
Dispersion correction	-0.021416437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.02840	2.75450	-1.27389
y	7.30018	-7.45677	-0.15659
z	-7.12498	5.88535	-1.23963
μ [Debye]			4.53552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1283.86611554	Eh
Final Single Point Energy	-1283.88753198
Nuclear Repulsion	1679.12048977	Eh
Dispersion correction	-0.021416437	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License