fomesafen_CONF27_water

Title:	fomesafen_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363487
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_CONF27_water
Cl	-1.168541	1.499802	-0.477291
S	3.474748	2.341263	0.138827
F	-6.908554	-0.844018	-0.063433
F	-6.199093	0.577591	-1.510948
F	-5.923243	-1.527026	-1.846283
O	-0.900197	-0.511859	1.680845
O	4.528921	-0.777174	2.134769
O	4.555519	3.271801	-0.126425
O	2.873636	1.597224	-0.951037
O	4.727670	-0.974636	-0.817720
O	3.770838	-2.539593	-1.909751
N	4.128650	1.245335	1.241993
N	3.769739	-1.674982	-1.065942
C	2.590301	-0.613201	0.801577
C	0.215082	-0.865293	0.992894
C	2.560426	-1.440967	-0.317228
C	1.414288	-0.346259	1.469771
C	3.849296	-0.083026	1.415202
C	-2.106578	-0.530122	1.035454
C	0.189581	-1.704408	-0.112077
C	1.372239	-1.992742	-0.765194
C	-4.581951	-0.528650	-0.199429
C	-2.372624	0.366720	0.005759
C	-3.082230	-1.417974	1.450460
C	-3.607392	0.365859	-0.618574
C	-4.323854	-1.414760	0.839034
C	2.207768	3.174035	1.047221
C	-5.903920	-0.574496	-0.902558
H	1.411537	0.283899	2.350907
H	-0.734529	-2.130139	-0.479243
H	1.350037	-2.633046	-1.635011
H	4.946477	1.594474	1.738166
H	-2.867872	-2.106982	2.256357
H	-3.791176	1.066854	-1.421132
H	-5.074659	-2.115497	1.177654
H	1.766549	3.917937	0.383224
H	1.445930	2.465634	1.363982
H	2.649409	3.665089	1.911480

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	1.722506
S2	N12	1.686897
S2	C27	1.767463
S2	O8	1.450629
S2	O9	1.450080
F3	C28	1.336436
F4	C28	1.335878
F5	C28	1.341008
O6	C19	1.368290
O6	C15	1.357218
O7	C18	1.208929
O10	N13	1.212324
O11	N13	1.208125
N12	H32	1.018296
N12	C18	1.368424
N13	C16	1.441448
C14	C18	1.497561
C14	C17	1.378676
C14	C16	1.392054
C15	C20	1.387705
C15	C17	1.391008
C16	C21	1.384528
C17	H29	1.083285
C19	C23	1.391179
C19	C24	1.382898
C20	C21	1.381441
C20	H30	1.081683
C21	H31	1.080307
C22	C28	1.498030
C22	C25	1.387658
C22	C26	1.389320
C23	C25	1.383635
C24	C26	1.384009
C24	H33	1.081735
C25	H34	1.081328
C26	H35	1.081390
C27	H38	1.087715
C27	H37	1.087459
C27	H36	1.090393

Solvation input


CPCM Dielectric	-0.05954527Eh
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	-2296.50998909	Eh
Nuclear Repulsion	3099.38621899	Eh
Electronic Energy	-5395.89620808	Eh
One Electron Energy	-9323.66896269	Eh
Two Electron Energy	3927.77275461	Eh
Potential Energy	-4586.15744722	Eh
Kinetic Energy	2289.64745813	Eh
Virial Ratio	2.00299720
Dispersion correction	-0.023618851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.54021	-24.23400	-3.69379
y	3.31695	-2.44890	0.86805
z	10.89979	-8.37292	2.52687
μ [Debye]			11.58756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.50998909	Eh
Final Single Point Energy	-2296.53360794
CPCM Dielectric	-0.05954527	Eh
Nuclear Repulsion	3099.38621899	Eh
Dispersion correction	-0.023618851	Eh

Report data

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