flupoxam_CONF486_water

Title:	flupoxam_CONF486_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371660
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF486_water
Cl	1.242632	-3.841239	1.336544
F	3.224331	1.594244	0.340366
F	4.174300	-0.004693	1.473353
F	5.291891	1.574160	-1.438715
F	6.253019	-0.011316	-0.339892
F	5.883649	1.886751	0.610182
O	2.141820	-0.858009	-0.098348
O	-7.264722	-0.751102	-0.683069
N	-3.257931	-0.334985	-0.143437
N	-4.507923	-0.772556	-0.262145
N	-4.406746	1.425702	-0.667598
N	-7.154034	1.461376	-1.155821
C	-2.199809	-1.221584	0.170843
C	0.071691	-1.939707	-0.200829
C	-1.014431	-1.145876	-0.541540
C	1.374119	-1.729604	-0.909081
C	-3.201665	0.996345	-0.378021
C	-2.345548	-2.132812	1.203987
C	-0.081441	-2.836987	0.852795
C	3.371974	-0.526330	-0.682821
C	-1.987958	1.811634	-0.303643
C	-1.281959	-2.954621	1.535488
C	4.013794	0.498883	0.226911
C	-5.162216	0.315120	-0.579932
C	-1.132663	1.727589	0.794313
C	-1.681594	2.670754	-1.355704
C	5.390120	0.995983	-0.245124
C	0.030598	2.479324	0.823980
C	-0.516201	3.422020	-1.319688
C	0.344525	3.321845	-0.235187
C	-6.627590	0.287544	-0.810302
H	-0.914997	-0.457978	-1.371163
H	1.902390	-2.674161	-1.077103
H	1.190737	-1.279942	-1.891177
H	-3.269916	-2.202029	1.760772
H	4.027849	-1.400008	-0.779605
H	3.242655	-0.097443	-1.683927
H	-1.387393	-3.666284	2.342337
H	-1.374085	1.080722	1.628039
H	-2.341947	2.738379	-2.210358
H	0.688577	2.410521	1.679576
H	-0.277342	4.079771	-2.144684
H	1.256248	3.903985	-0.213245
H	-6.587073	2.289142	-1.240604
H	-8.144495	1.543767	-1.324073

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	1.730810
F2	C23	1.354968
F3	C23	1.353872
F4	C27	1.329886
F5	C27	1.329747
F6	C27	1.329882
O7	C20	1.401748
O7	C16	1.416450
O8	C31	1.225117
N9	C13	1.415787
N9	N10	1.329677
N9	C17	1.353010
N10	C24	1.308483
N11	C24	1.346036
N11	C17	1.311649
N12	H44	1.006891
N12	H45	1.008023
N12	C31	1.332069
C13	C18	1.385266
C13	C15	1.385042
C14	C19	1.392366
C14	C16	1.497359
C14	C15	1.387773
C15	H32	1.082296
C16	H33	1.095212
C16	H34	1.095599
C17	C21	1.464006
C18	H35	1.081322
C18	C22	1.384372
C19	C22	1.386056
C20	H37	1.096759
C20	H36	1.096746
C20	C23	1.513475
C21	C25	1.394310
C21	C26	1.392400
C22	H38	1.081011
C23	C27	1.537595
C24	C31	1.483628
C25	H39	1.082507
C25	C28	1.385338
C26	C29	1.387025
C26	H40	1.082161
C28	H41	1.081534
C28	C30	1.389326
C29	H42	1.081808
C29	C30	1.388174
C30	H43	1.081946

Solvation input


CPCM Dielectric	-0.05679036Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.56958253	Eh
Nuclear Repulsion	3299.50154509	Eh
Electronic Energy	-5361.07112763	Eh
One Electron Energy	-9396.68389988	Eh
Two Electron Energy	4035.61277225	Eh
Potential Energy	-4116.45553794	Eh
Kinetic Energy	2054.88595540	Eh
Virial Ratio	2.00325255
Dispersion correction	-0.023906996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.08827	38.05083	1.96255
y	6.14135	-4.78609	1.35527
z	-8.31645	6.84887	-1.46757
μ [Debye]			7.11800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56958253	Eh
Final Single Point Energy	-2061.59348953
CPCM Dielectric	-0.05679036	Eh
Nuclear Repulsion	3299.50154509	Eh
Dispersion correction	-0.023906996	Eh

Report data

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