Novaluron_CONF113_octanol

Title:	Novaluron_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343502
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H9ClF8N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Novaluron_CONF113_octanol
Cl	2.687994	-1.147871	2.424778
F	5.965401	1.113931	1.222633
F	5.010395	2.742761	0.180170
F	5.959099	0.669675	-1.360358
F	-5.324556	-2.759178	-0.834029
F	-6.190621	1.635883	0.499155
F	3.656279	-2.661168	-0.485047
F	4.597880	-1.840259	-2.236300
F	2.701613	-1.080020	-1.587999
O	3.839197	1.321865	1.430878
O	4.500146	-0.694024	-0.328159
O	-2.110874	2.162102	-1.267959
O	-3.615223	-1.090823	0.790455
N	-1.517929	0.514780	0.199958
N	-3.682058	0.679312	-0.640214
C	2.535581	1.154076	1.027052
C	-0.168007	0.787917	0.421207
C	4.857700	1.450775	0.550159
C	1.860660	0.024870	1.475740
C	1.847089	2.097452	0.286343
C	0.525870	-0.158071	1.177355
C	0.507920	1.921871	-0.027588
C	4.752276	0.609766	-0.735234
C	-5.697981	-0.545453	-0.182914
C	-2.374267	1.185053	-0.598413
C	-4.237078	-0.356367	0.048842
C	-6.193366	-1.776886	-0.594898
C	-6.631710	0.453167	0.061102
C	-7.538093	-2.009644	-0.788248
C	-7.986915	0.264460	-0.107225
C	-8.429308	-0.976494	-0.538793
C	3.871249	-1.549731	-1.160572
H	2.345301	2.997953	-0.048205
H	0.018006	-1.044247	1.536879
H	0.011436	2.685140	-0.602602
H	3.992649	1.006297	-1.414085
H	-1.892614	-0.304814	0.670420
H	-4.275409	1.192313	-1.280254
H	-7.880266	-2.978432	-1.126266
H	-8.679657	1.068699	0.100022
H	-9.488316	-1.142968	-0.681191

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	C19	1.720603
F2	C18	1.338912
F3	C18	1.352566
F4	C23	1.360438
F5	C27	1.333009
F6	C28	1.336139
F7	C32	1.318271
F8	C32	1.330259
F9	C32	1.330928
O10	C18	1.352639
O10	C16	1.375007
O11	C32	1.349317
O11	C23	1.388938
O12	C25	1.213381
O13	C26	1.214956
N14	C17	1.394935
N14	C25	1.349065
N14	H37	1.016591
N15	C25	1.402797
N15	H38	1.012367
N15	C26	1.362159
C16	C20	1.382978
C16	C19	1.389944
C17	C22	1.394326
C17	C21	1.395750
C18	C23	1.539690
C19	C21	1.379915
C20	H33	1.082146
C20	C22	1.386634
C21	H34	1.082816
C22	H35	1.076902
C23	H36	1.093210
C24	C26	1.491208
C24	C27	1.389807
C24	C28	1.388753
C27	C29	1.378351
C28	C30	1.378595
C29	C31	1.387044
C29	H39	1.081614
C30	H40	1.081500
C30	C31	1.386337
C31	H41	1.081429

Solvation input


CPCM Dielectric	-0.03573789Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2322.91425362	Eh
Nuclear Repulsion	3544.21023777	Eh
Electronic Energy	-5867.12449140	Eh
One Electron Energy	-10255.53982185	Eh
Two Electron Energy	4388.41533045	Eh
Potential Energy	-4638.56700884	Eh
Kinetic Energy	2315.65275522	Eh
Virial Ratio	2.00313583
Dispersion correction	-0.021536673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.01765	38.74858	-4.26907
y	6.85371	-6.81838	0.03533
z	-1.65181	0.56476	-1.08704
μ [Debye]			11.19774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91425362	Eh
Final Single Point Energy	-2322.9357903
CPCM Dielectric	-0.03573789	Eh
Nuclear Repulsion	3544.21023777	Eh
Dispersion correction	-0.021536673	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License