ipflufenoquin_CONF36_gas

Title:	ipflufenoquin_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380569
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
ipflufenoquin_CONF36_gas
C	4.422630	-0.823272	1.089614
C	3.580250	-1.932234	1.229345
C	2.294935	-1.875994	0.764429
C	1.814297	-0.706072	0.144826
C	3.985906	0.323665	0.486138
C	2.667042	0.410124	-0.007290
C	0.112162	0.598994	-0.912074
N	2.273268	1.553138	-0.604915
C	0.492220	-0.575830	-0.334261
F	5.668732	-0.896380	1.557658
H	3.965723	-2.821457	1.709566
H	1.640250	-2.730667	0.874046
F	4.794201	1.365185	0.362286
C	1.056051	1.663386	-1.049793
O	-1.132158	0.867138	-1.377640
H	-0.193696	-1.407088	-0.228749
C	0.654061	2.939344	-1.719422
H	-0.159767	3.433887	-1.186622
H	0.302169	2.762944	-2.736969
H	1.507719	3.610810	-1.754415
C	-2.883598	-0.140279	-0.058806
C	-3.777694	-1.213286	-0.030264
F	-4.531978	-1.413321	1.070059
C	-3.945040	-2.129587	-1.045977
H	-4.672249	-2.922315	-0.935446
C	-3.175670	-2.003225	-2.188778
H	-3.293407	-2.702498	-3.004780
C	-2.243063	-0.988625	-2.266780
H	-1.613178	-0.876435	-3.139245
C	-2.100509	-0.089811	-1.217298
C	-2.854173	0.849266	1.128472
C	-2.137501	0.189129	2.311580
C	-2.185041	2.193736	0.843509
H	-2.132009	0.868055	3.166195
H	-1.100866	-0.039329	2.060861
H	-2.614181	-0.741127	2.623761
H	-2.424400	2.851392	1.678896
H	-2.560481	2.661854	-0.064736
H	-1.101798	2.125770	0.793083
O	-4.177831	1.212723	1.459430
H	-4.624627	0.470654	1.872180

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C5	1.367617
C1	F10	1.333109
C1	C2	1.399616
C2	H11	1.081628
C2	C3	1.367971
C3	H12	1.082171
C3	C4	1.408417
C4	C9	1.412223
C4	C6	1.412872
C5	C6	1.410797
C5	F13	1.324177
C6	N8	1.348590
C7	C14	1.429274
C7	C9	1.363277
C7	O15	1.355354
N8	C14	1.300649
C9	H16	1.082868
C14	C17	1.496017
O15	C30	1.370826
C17	H20	1.086657
C17	H18	1.091222
C17	H19	1.091030
C21	C30	1.399242
C21	C22	1.396985
C21	C31	1.545864
C22	F23	1.348951
C22	C24	1.378146
C24	H25	1.081419
C24	C26	1.383435
C26	C28	1.380309
C26	H27	1.081066
C28	C30	1.389101
C28	H29	1.081914
C31	O40	1.411986
C31	C33	1.528575
C31	C32	1.532692
C32	H34	1.091484
C32	H36	1.090897
C32	H35	1.090718
C33	H39	1.086544
C33	H38	1.088576
C33	H37	1.089805
O40	H41	0.959508

Total SCF energy

	Value	Units
Total Energy	-1238.49725782	Eh
Nuclear Repulsion	2225.34127456	Eh
Electronic Energy	-3463.83853239	Eh
One Electron Energy	-6116.88476389	Eh
Two Electron Energy	2653.04623150	Eh
Potential Energy	-2472.07131432	Eh
Kinetic Energy	1233.57405650	Eh
Virial Ratio	2.00399101
Dispersion correction	-0.022366768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.09008	21.93646	-1.15362
y	5.11069	-6.54632	-1.43563
z	-1.76457	1.39289	-0.37168
μ [Debye]			4.77561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.49725782	Eh
Final Single Point Energy	-1238.51962459
Nuclear Repulsion	2225.34127456	Eh
Dispersion correction	-0.022366768	Eh

Report data

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