butafenacil_CONF104_octanol

Title:	butafenacil_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364972
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF104_octanol
Cl	3.402723	-3.236995	-0.310988
F	-6.057259	1.698169	-1.072114
F	-6.892172	-0.189111	-0.504784
F	-6.140724	1.164962	1.001763
O	3.766878	-0.335666	-0.184514
O	3.622098	2.278830	-0.634751
O	-2.533843	-2.167807	1.464414
O	-1.568283	0.257600	-2.232509
O	5.018673	2.703213	1.061141
O	2.505474	0.504629	1.456936
N	-2.054852	-0.961437	-0.384111
N	-4.198792	-0.905215	0.580746
C	4.908938	0.468037	0.167410
C	-0.731571	-1.495717	-0.369650
C	-4.550295	0.058327	-0.329997
C	-2.907199	-1.393072	0.614320
C	5.858696	0.329821	-1.017461
C	5.559821	-0.042274	1.441423
C	1.615634	-1.203212	0.075302
C	0.311945	-0.716507	0.086868
C	-2.377592	-0.050705	-1.384147
C	-3.714163	0.482580	-1.289298
C	4.507921	1.940121	0.284977
C	-0.500755	-2.784005	-0.819532
C	2.671497	-0.265294	0.543911
C	1.838230	-2.509784	-0.359727
C	-5.090091	-1.433307	1.617368
C	0.783417	-3.296553	-0.796715
C	-5.924531	0.685802	-0.224620
C	3.174943	3.644853	-0.676330
C	2.245303	3.961076	0.447533
C	2.420288	4.988430	1.267303
H	6.741042	0.950062	-0.862869
H	6.189102	-0.705161	-1.112824
H	5.388599	0.629952	-1.954004
H	6.506756	0.468586	1.607741
H	4.942787	0.101169	2.325983
H	5.775781	-1.105555	1.338751
H	0.119327	0.287835	0.441543
H	-3.994986	1.237396	-2.006308
H	-1.316710	-3.395162	-1.182107
H	-6.123899	-1.398592	1.302839
H	-4.851159	-2.477091	1.786751
H	-4.970184	-0.889539	2.551645
H	0.963022	-4.311685	-1.122562
H	2.658297	3.722294	-1.633420
H	4.028252	4.325693	-0.697102
H	1.373074	3.322014	0.548352
H	1.703163	5.219410	2.044402
H	3.283619	5.639681	1.193329

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	C26	1.725934
F2	C29	1.326932
F3	C29	1.334276
F4	C29	1.334297
O5	C25	1.317351
O5	C13	1.440170
O6	C23	1.321100
O6	C30	1.437948
O7	C16	1.209243
O8	C21	1.212333
O9	C23	1.202334
O10	C25	1.205803
N11	C14	1.427143
N11	C16	1.381908
N11	C21	1.390563
N12	C16	1.381066
N12	C27	1.465565
N12	C15	1.371649
C13	C17	1.524816
C13	C18	1.518939
C13	C23	1.530251
C14	C24	1.383964
C14	C20	1.380037
C15	C29	1.514382
C15	C22	1.341404
C17	H35	1.090038
C17	H34	1.090619
C17	H33	1.089556
C18	H36	1.088727
C18	H38	1.089838
C18	H37	1.088004
C19	C25	1.487996
C19	C26	1.394966
C19	C20	1.391625
C20	H39	1.082404
C21	C22	1.442155
C22	H40	1.078291
C24	C28	1.382868
C24	H41	1.082015
C26	C28	1.386577
C27	H44	1.087628
C27	H43	1.084096
C27	H42	1.081153
C28	H45	1.081169
C30	H46	1.090386
C30	H47	1.091838
C30	C31	1.492413
C31	C32	1.325933
C31	H48	1.085978
C32	H50	1.083947
C32	H49	1.082360

Solvation input


CPCM Dielectric	-0.04754610Eh
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	-2093.81547033	Eh
Nuclear Repulsion	3518.56539958	Eh
Electronic Energy	-5612.38086991	Eh
One Electron Energy	-9874.71353508	Eh
Two Electron Energy	4262.33266517	Eh
Potential Energy	-4180.66090652	Eh
Kinetic Energy	2086.84543619	Eh
Virial Ratio	2.00333999
Dispersion correction	-0.027871095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.08683	-42.12102	-2.03419
y	13.08140	-13.81659	-0.73519
z	5.47928	-6.38110	-0.90182
μ [Debye]			5.95656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81547033	Eh
Final Single Point Energy	-2093.84334142
CPCM Dielectric	-0.0475461	Eh
Nuclear Repulsion	3518.56539958	Eh
Dispersion correction	-0.027871095	Eh

Report data

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