ipflufenoquin_CONF29_gas

Title:	ipflufenoquin_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380573
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_CONF29_gas
C	4.280992	-0.634210	1.387685
C	3.496143	-1.787890	1.488284
C	2.245821	-1.812619	0.931987
C	1.744453	-0.684376	0.253990
C	3.819342	0.477572	0.739018
C	2.538814	0.479137	0.147316
C	0.067854	0.489368	-0.981557
N	2.125596	1.589105	-0.499503
C	0.463566	-0.645733	-0.341940
F	5.497885	-0.625351	1.935256
H	3.896450	-2.647379	2.008893
H	1.636638	-2.703789	1.008413
F	4.574137	1.563877	0.661610
C	0.947465	1.613314	-1.049118
O	-1.121078	0.649776	-1.603169
H	-0.177881	-1.516535	-0.281183
C	0.517530	2.852292	-1.766608
H	-0.409637	3.245987	-1.349765
H	0.328196	2.655145	-2.823242
H	1.297630	3.604827	-1.687942
C	-2.913778	-0.160748	-0.174769
C	-3.898684	-1.145832	-0.086181
F	-4.687024	-1.188985	1.000147
C	-4.135865	-2.112665	-1.041214
H	-4.928285	-2.831306	-0.883720
C	-3.350908	-2.128730	-2.178460
H	-3.518131	-2.871513	-2.945900
C	-2.345671	-1.192439	-2.318844
H	-1.710984	-1.185328	-3.194648
C	-2.130774	-0.231286	-1.338566
C	-2.771419	0.875623	0.947292
C	-4.082869	1.644884	1.155911
C	-2.313112	0.187590	2.238254
H	-4.396267	2.117540	0.225238
H	-3.920559	2.436253	1.892160
H	-4.898855	1.031532	1.525088
H	-3.019674	-0.556945	2.595151
H	-2.202465	0.927934	3.035904
H	-1.345647	-0.293406	2.092107
O	-1.789199	1.810726	0.555503
H	-1.591943	2.359174	1.319501

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	1.334444
C1	C2	1.398959
C1	C5	1.367461
C2	H11	1.081666
C2	C3	1.368716
C3	H12	1.082187
C3	C4	1.408539
C4	C6	1.412852
C4	C9	1.413258
C5	C6	1.410626
C5	F13	1.325053
C6	N8	1.349501
C7	C14	1.428823
C7	O15	1.351182
C7	C9	1.361673
N8	C14	1.300252
C9	H16	1.083255
C14	C17	1.494892
O15	C30	1.365932
C17	H18	1.090134
C17	H20	1.086763
C17	H19	1.091416
C21	C31	1.534064
C21	C22	1.395807
C21	C30	1.404455
C22	C24	1.379532
C22	F23	1.342926
C24	H25	1.081286
C24	C26	1.381935
C26	C28	1.380887
C26	H27	1.081043
C28	C30	1.389583
C28	H29	1.081624
C31	O40	1.411620
C31	C32	1.534661
C31	C33	1.532977
C32	H34	1.089851
C32	H35	1.093011
C32	H36	1.085507
C33	H39	1.090277
C33	H38	1.093891
C33	H37	1.086710
O40	H41	0.960936

Total SCF energy

	Value	Units
Total Energy	-1238.49556218	Eh
Nuclear Repulsion	2236.73969663	Eh
Electronic Energy	-3475.23525881	Eh
One Electron Energy	-6140.51045226	Eh
Two Electron Energy	2665.27519345	Eh
Potential Energy	-2472.08521525	Eh
Kinetic Energy	1233.58965307	Eh
Virial Ratio	2.00397694
Dispersion correction	-0.022051680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.25288	25.38798	-1.86490
y	3.33503	-4.27397	-0.93893
z	-1.79325	1.85404	0.06079
μ [Debye]			5.30934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.49556218	Eh
Final Single Point Energy	-1238.51761386
Nuclear Repulsion	2236.73969663	Eh
Dispersion correction	-0.022051680	Eh

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