ipflufenoquin_CONF1_gas

Title:	ipflufenoquin_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380582
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_CONF1_gas
C	4.663318	-0.827435	0.833406
C	3.785960	-1.791259	1.345200
C	2.441634	-1.678431	1.121758
C	1.932854	-0.595320	0.377900
C	4.199736	0.236516	0.111373
C	2.817126	0.383426	-0.130799
C	0.164646	0.646485	-0.636848
N	2.396263	1.449683	-0.839376
C	0.559528	-0.427566	0.100947
F	5.970838	-0.957991	1.058262
H	4.193257	-2.617298	1.912380
H	1.762016	-2.423426	1.514103
F	5.043439	1.138125	-0.369289
C	1.127906	1.594456	-1.091065
O	-1.120768	0.909418	-0.986010
H	-0.155054	-1.151202	0.472687
C	0.692098	2.793361	-1.873950
H	1.565053	3.377412	-2.152239
H	0.022225	3.430000	-1.292718
H	0.153225	2.510540	-2.779181
C	-3.055538	-0.151396	-0.006145
C	-4.004433	-1.154169	-0.220701
F	-5.070292	-1.229962	0.590719
C	-3.937907	-2.095896	-1.224933
H	-4.714375	-2.844250	-1.305195
C	-2.881873	-2.043822	-2.117568
H	-2.809026	-2.767042	-2.917742
C	-1.939446	-1.044222	-1.993652
H	-1.125696	-0.961639	-2.702080
C	-2.039645	-0.111166	-0.967208
C	-3.188803	0.824478	1.182113
C	-4.377428	1.759034	0.938304
C	-3.340440	0.066461	2.503315
H	-4.239722	2.330757	0.017177
H	-4.466442	2.464024	1.766040
H	-5.319468	1.222312	0.849981
H	-2.509418	-0.624832	2.647581
H	-4.268436	-0.489694	2.575142
H	-3.317787	0.787381	3.320595
O	-2.020864	1.583611	1.378255
H	-1.925112	2.214378	0.660680

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	F10	1.333122
C1	C5	1.366833
C1	C2	1.400231
C2	H11	1.081630
C2	C3	1.367431
C3	H12	1.082050
C3	C4	1.409011
C4	C6	1.413738
C4	C9	1.410981
C5	C6	1.411326
C5	F13	1.325055
C6	N8	1.347632
C7	C14	1.425774
C7	O15	1.357695
C7	C9	1.361565
N8	C14	1.301167
C9	H16	1.082805
C14	C17	1.496733
O15	C30	1.373419
C17	H18	1.086559
C17	H19	1.091728
C17	H20	1.090786
C21	C30	1.399035
C21	C22	1.397136
C21	C31	1.543388
C22	F23	1.341716
C22	C24	1.378317
C24	C26	1.383733
C24	H25	1.081378
C26	C28	1.379393
C26	H27	1.081033
C28	H29	1.082072
C28	C30	1.390763
C31	O40	1.406711
C31	C33	1.530738
C31	C32	1.531557
C32	H34	1.092843
C32	H36	1.087801
C32	H35	1.090908
C33	H39	1.090039
C33	H38	1.084271
C33	H37	1.090549
O40	H41	0.960182

Total SCF energy

	Value	Units
Total Energy	-1238.49816936	Eh
Nuclear Repulsion	2200.77874106	Eh
Electronic Energy	-3439.27691042	Eh
One Electron Energy	-6068.15640427	Eh
Two Electron Energy	2628.87949386	Eh
Potential Energy	-2472.08091761	Eh
Kinetic Energy	1233.58274825	Eh
Virial Ratio	2.00398467
Dispersion correction	-0.021014862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.74158	28.97879	-1.76280
y	5.15339	-5.95340	-0.80000
z	1.22736	-1.62086	-0.39350
μ [Debye]			5.02113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.49816936	Eh
Final Single Point Energy	-1238.51918422
Nuclear Repulsion	2200.77874106	Eh
Dispersion correction	-0.021014862	Eh

Report data

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