flutianil_CONF3_water

Title:	flutianil_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401588
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14F4N2OS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
flutianil_CONF3_water
S	0.027236	1.316775	-2.368045
S	0.824932	2.499230	0.404837
F	3.573718	3.026012	0.847022
F	2.540463	-3.065830	1.262367
F	1.673520	-2.679321	-0.663653
F	3.785247	-3.036537	-0.486465
O	-1.676371	-1.514877	0.460911
N	-2.157596	0.452863	-1.342393
N	-1.915828	1.331081	2.452821
C	-2.138529	-0.163217	-2.670761
C	-1.242928	0.707842	-3.520720
C	-1.038287	1.103126	-1.002057
C	-3.164841	0.042863	-0.431226
C	-2.914379	-0.996103	0.473557
C	-0.652748	1.575097	0.237142
C	-4.412970	0.640060	-0.488185
C	-3.931696	-1.402359	1.331442
C	-5.427447	0.227693	0.362068
C	-5.176235	-0.791182	1.267928
C	2.092737	1.261997	0.483703
C	1.892908	-0.097243	0.302066
C	2.977587	-0.966398	0.295636
C	3.390079	1.711334	0.679583
C	-1.381888	1.407255	1.426438
C	4.267365	-0.490364	0.495251
C	4.474964	0.864878	0.695356
C	2.745475	-2.432091	0.097853
C	-1.308125	-2.392336	1.513063
H	-3.149812	-0.200866	-3.070631
H	-1.753359	-1.183312	-2.595882
H	-0.765881	0.147699	-4.321093
H	-1.777826	1.556203	-3.944108
H	-4.583574	1.435358	-1.202241
H	-3.769049	-2.191491	2.052488
H	-6.399349	0.698972	0.316995
H	-5.956640	-1.122371	1.940365
H	0.885787	-0.468387	0.165715
H	5.120068	-1.154545	0.497611
H	5.469823	1.259867	0.852285
H	-1.873581	-3.325935	1.480030
H	-1.443003	-1.923780	2.490563
H	-0.255039	-2.618397	1.374970

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C11	1.820103
S1	C12	1.745540
S2	C20	1.773216
S2	C15	1.750909
F3	C23	1.337960
F4	C27	1.341547
F5	C27	1.337947
F6	C27	1.337127
O7	C14	1.342367
O7	C28	1.418648
N8	C13	1.418756
N8	C10	1.464404
N8	C12	1.338478
N9	C24	1.159464
C10	C11	1.511051
C10	H29	1.088121
C10	H30	1.092958
C11	H31	1.087166
C11	H32	1.088618
C12	C15	1.380946
C13	C16	1.384816
C13	C14	1.400291
C14	C17	1.391382
C15	C24	1.405077
C16	H33	1.082350
C16	C18	1.386413
C17	C19	1.387966
C17	H34	1.081245
C18	H35	1.081078
C18	C19	1.386289
C19	H36	1.082077
C20	C23	1.386856
C20	C21	1.385806
C21	H37	1.081958
C21	C22	1.389964
C22	C27	1.497081
C22	C25	1.389238
C23	C26	1.376122
C25	H38	1.080854
C25	C26	1.385576
C26	H39	1.081844
C28	H40	1.091988
C28	H41	1.092357
C28	H42	1.085893

Solvation input


CPCM Dielectric	-0.03958168Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2113.08074258	Eh
Nuclear Repulsion	3116.14895865	Eh
Electronic Energy	-5229.22970123	Eh
One Electron Energy	-9106.23608930	Eh
Two Electron Energy	3877.00638807	Eh
Potential Energy	-4219.72594277	Eh
Kinetic Energy	2106.64520019	Eh
Virial Ratio	2.00305488
Dispersion correction	-0.026049594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.04490	29.19151	-0.85339
y	-3.37008	1.64899	-1.72109
z	-4.37858	1.26497	-3.11360
μ [Debye]			9.29929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2113.08074258	Eh
Final Single Point Energy	-2113.10679217
CPCM Dielectric	-0.03958168	Eh
Nuclear Repulsion	3116.14895865	Eh
Dispersion correction	-0.026049594	Eh

Report data

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