fenoxasulfone_CONF15_gas

Title:	fenoxasulfone_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367846
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2NO4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenoxasulfone_CONF15_gas
Cl	0.515870	-3.469572	-0.807300
Cl	-2.785609	1.110665	1.748573
S	2.669639	-0.391013	-0.292109
O	1.688486	3.036200	1.119792
O	2.156532	-0.739860	-1.604582
O	4.079806	-0.510258	0.020071
O	-3.806082	-0.926652	0.026739
N	2.143784	1.776776	1.134974
C	1.311363	3.437810	-0.237834
C	1.652193	2.204853	-1.097636
C	2.141079	1.288537	-0.032520
C	2.144514	4.653687	-0.596744
C	-0.176020	3.740404	-0.221708
C	1.744569	-1.284568	0.986917
C	0.277384	-1.252412	0.731799
C	-0.363377	-2.171653	-0.090492
C	-0.508202	-0.249693	1.297653
C	-1.859302	-0.156613	1.042110
C	-1.723752	-2.098444	-0.348561
C	-2.493758	-1.082458	0.206253
C	-4.509882	-1.750894	-0.887129
C	-4.283606	-1.350477	-2.331968
H	0.787950	1.788569	-1.618288
H	2.419401	2.403320	-1.849152
H	3.210137	4.424353	-0.569942
H	1.897641	4.996414	-1.602139
H	1.956202	5.476514	0.093096
H	-0.509628	4.037120	-1.216784
H	-0.758111	2.869095	0.081503
H	-0.404887	4.555004	0.465609
H	2.013678	-0.819247	1.935605
H	2.161611	-2.293038	0.972152
H	-0.049493	0.476206	1.956084
H	-2.165495	-2.845824	-0.991325
H	-5.558415	-1.619724	-0.622217
H	-4.273591	-2.807342	-0.721899
H	-3.247131	-1.470929	-2.645962
H	-4.566920	-0.311084	-2.493816
H	-4.899853	-1.971052	-2.982970

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	C16	1.723799
Cl2	C18	1.721374
S3	O6	1.449223
S3	O5	1.451743
S3	C11	1.779789
S3	C14	1.813864
O4	N8	1.339282
O4	C9	1.465149
O7	C20	1.333677
O7	C21	1.417697
N8	C11	1.265475
C9	C12	1.517008
C9	C10	1.541301
C9	C13	1.517937
C10	H23	1.091461
C10	H24	1.092142
C10	C11	1.487655
C12	H27	1.090131
C12	H25	1.090351
C12	H26	1.090517
C13	H29	1.090847
C13	H28	1.090647
C13	H30	1.090118
C14	H31	1.090391
C14	C15	1.489547
C14	H32	1.091400
C15	C16	1.389871
C15	C17	1.393837
C16	C19	1.386571
C17	H33	1.082070
C17	C18	1.378201
C18	C20	1.399421
C19	C20	1.390308
C19	H34	1.080213
C21	H35	1.089406
C21	H36	1.095088
C21	C22	1.516276
C22	H37	1.089670
C22	H39	1.090265
C22	H38	1.089403

Total SCF energy

	Value	Units
Total Energy	-2218.01360297	Eh
Nuclear Repulsion	2440.31200324	Eh
Electronic Energy	-4658.32560621	Eh
One Electron Energy	-7901.80056132	Eh
Two Electron Energy	3243.47495511	Eh
Potential Energy	-4430.10951603	Eh
Kinetic Energy	2212.09591306	Eh
Virial Ratio	2.00267515
Dispersion correction	-0.023425469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.53533	6.58300	-1.95234
y	18.80183	-18.31304	0.48879
z	-12.40863	11.70899	-0.69964
μ [Debye]			5.41589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01360297	Eh
Final Single Point Energy	-2218.03702844
Nuclear Repulsion	2440.31200324	Eh
Dispersion correction	-0.023425469	Eh

Report data

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