fomesafen_CONF24_water

Title:	fomesafen_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363490
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H10ClF3N2O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
fomesafen_CONF24_water
Cl	-1.132389	0.027278	-2.599224
S	2.342032	2.286637	-0.154510
F	-4.819052	1.576642	1.696775
F	-5.548323	1.690610	-0.319647
F	-6.192043	0.092843	0.967778
O	-0.767234	-2.355538	-0.922591
O	2.351661	-0.012260	2.934328
O	3.068139	3.531936	-0.008055
O	2.824140	1.276451	-1.074931
O	4.697722	-0.196714	1.099349
O	5.319834	-2.021280	0.183086
N	2.300123	1.620404	1.392361
N	4.465925	-1.233759	0.515220
C	2.075579	-0.736038	0.711993
C	0.486597	-2.040714	-0.520462
C	3.092961	-1.528822	0.194834
C	0.764056	-1.003484	0.365297
C	2.292181	0.305754	1.768895
C	-1.817087	-1.563842	-0.540127
C	1.508867	-2.831416	-1.033940
C	2.812400	-2.574996	-0.672481
C	-3.983868	-0.008586	0.181642
C	-2.116881	-0.412569	-1.256592
C	-2.600392	-1.937983	0.536599
C	-3.201131	0.371370	-0.898862
C	-3.687362	-1.162701	0.897355
C	0.642540	2.638223	-0.490806
C	-5.137771	0.840009	0.623219
H	-0.029828	-0.404331	0.794664
H	1.281782	-3.636776	-1.719005
H	3.605707	-3.182352	-1.083639
H	2.385876	2.297961	2.147875
H	-2.358551	-2.837535	1.086827
H	-3.418487	1.263918	-1.469000
H	-4.290985	-1.470203	1.740371
H	0.276636	3.352316	0.243753
H	0.581336	3.067701	-1.490272
H	0.062351	1.720407	-0.440512

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	C23	1.722019
S2	N12	1.684765
S2	O9	1.449165
S2	C27	1.767762
S2	O8	1.448948
F3	C28	1.340422
F4	C28	1.334568
F5	C28	1.337336
O6	C15	1.353852
O6	C19	1.369399
O7	C18	1.209506
O10	N13	1.212600
O11	N13	1.208165
N12	C18	1.367533
N12	H32	1.018449
N13	C16	1.440396
C14	C16	1.389614
C14	C17	1.382685
C14	C18	1.499763
C15	C20	1.390649
C15	C17	1.391905
C16	C21	1.387599
C17	H29	1.083325
C19	C24	1.383072
C19	C23	1.388751
C20	C21	1.376809
C20	H30	1.081428
C21	H31	1.080402
C22	C28	1.498865
C22	C25	1.387275
C22	C26	1.390015
C23	C25	1.384965
C24	H33	1.081865
C24	C26	1.383008
C25	H34	1.081177
C26	H35	1.081478
C27	H37	1.089555
C27	H38	1.086984
C27	H36	1.087838

Solvation input


CPCM Dielectric	-0.06013718Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2296.51115932	Eh
Nuclear Repulsion	3159.37588725	Eh
Electronic Energy	-5455.88704657	Eh
One Electron Energy	-9442.90186468	Eh
Two Electron Energy	3987.01481811	Eh
Potential Energy	-4586.15844702	Eh
Kinetic Energy	2289.64728769	Eh
Virial Ratio	2.00299779
Dispersion correction	-0.024426107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.46783	-19.70071	-4.23288
y	-3.13981	2.55984	-0.57997
z	1.09235	-1.77445	-0.68210
μ [Debye]			10.99717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.51115932	Eh
Final Single Point Energy	-2296.53558543
CPCM Dielectric	-0.06013718	Eh
Nuclear Repulsion	3159.37588725	Eh
Dispersion correction	-0.024426107	Eh

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