acifluorfen_CONF3_octanol

Title:	acifluorfen_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365190
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H7ClF3NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
acifluorfen_CONF3_octanol
Cl	-1.687801	-1.954617	-2.642565
F	-5.119422	0.906283	1.753745
F	-4.842494	1.991666	-0.080219
F	-5.828718	0.085629	-0.105264
O	0.140979	-1.728044	-0.433507
O	3.621514	2.602266	-0.834154
O	2.550839	2.810865	1.124163
O	5.320632	1.367392	1.079507
O	6.117511	-0.576822	0.700846
N	5.202345	0.208636	0.748118
C	-1.024407	-1.077452	-0.184200
C	1.346171	-1.191195	-0.134230
C	-3.501408	0.091761	0.253022
C	2.849027	0.651473	0.192476
C	1.577046	0.179405	-0.082132
C	3.878665	-0.259677	0.404218
C	-2.012349	-1.139654	-1.161919
C	-1.283719	-0.431194	1.014505
C	-3.251172	-0.564689	-0.944389
C	-2.515895	0.159950	1.229093
C	2.381986	-2.094300	0.072992
C	3.650772	-1.626463	0.338016
C	-4.823659	0.764264	0.458837
C	3.013365	2.141202	0.240242
H	0.779864	0.886345	-0.272943
H	-0.529922	-0.393702	1.790653
H	-4.005127	-0.631491	-1.717702
H	-2.690458	0.660217	2.171482
H	2.191148	-3.158290	0.032176
H	4.449981	-2.331535	0.515778
H	3.706015	3.569562	-0.789626

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	C17	1.720991
F2	C23	1.335826
F3	C23	1.340691
F4	C23	1.337497
O5	C11	1.357773
O5	C12	1.352872
O6	C24	1.317859
O6	H31	0.972000
O7	C24	1.201539
O8	N10	1.211002
O9	N10	1.206941
N10	C16	1.445584
C11	C18	1.386285
C11	C17	1.391342
C12	C15	1.390885
C12	C21	1.389767
C13	C23	1.497654
C13	C20	1.388741
C13	C19	1.388286
C14	C15	1.384266
C14	C24	1.499527
C14	C16	1.391109
C15	H25	1.082438
C16	C22	1.387235
C17	C19	1.382963
C18	H26	1.082599
C18	C20	1.383386
C19	H27	1.082092
C20	H28	1.081127
C21	C22	1.378016
C21	H29	1.081739
C22	H30	1.080491

Solvation input


CPCM Dielectric	-0.03341078Eh
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	-1728.41224327	Eh
Nuclear Repulsion	2158.24957535	Eh
Electronic Energy	-3886.66181862	Eh
One Electron Energy	-6665.17099067	Eh
Two Electron Energy	2778.50917204	Eh
Potential Energy	-3451.58948294	Eh
Kinetic Energy	1723.17723967	Eh
Virial Ratio	2.00303799
Dispersion correction	-0.014837106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.81672	-21.60852	-0.79180
y	-1.43968	0.50989	-0.92979
z	3.78067	-4.35908	-0.57841
μ [Debye]			3.43473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1728.41224327	Eh
Final Single Point Energy	-1728.42708038
CPCM Dielectric	-0.03341078	Eh
Nuclear Repulsion	2158.24957535	Eh
Dispersion correction	-0.014837106	Eh

Report data

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