fenoxasulfone_CONF6_gas

Title:	fenoxasulfone_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367828
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_CONF6_gas
Cl	0.519010	-3.238258	1.541974
Cl	-2.742292	0.793533	-1.853041
S	2.679993	-0.307104	0.357284
O	1.726595	2.692263	-1.832074
O	4.091088	-0.493026	0.087851
O	2.153933	-0.341256	1.709619
O	-3.775970	-0.846438	0.246741
N	2.217267	1.480388	-1.539422
C	1.326833	3.399569	-0.612493
C	1.549872	2.363494	0.506337
C	2.149465	1.262344	-0.294423
C	-0.129476	3.791495	-0.772013
C	2.237126	4.606021	-0.474039
C	1.756839	-1.480590	-0.673177
C	0.292473	-1.382098	-0.419971
C	-0.350591	-2.101331	0.580424
C	-0.485391	-0.499021	-1.166818
C	-1.829541	-0.327377	-0.917962
C	-1.706111	-1.953046	0.832000
C	-2.468466	-1.056804	0.091176
C	-4.496029	-1.517096	1.267877
C	-4.297858	-0.893744	2.635784
H	2.220380	2.720033	1.290254
H	0.626348	2.039921	0.991558
H	-0.766149	2.917587	-0.913204
H	-0.474420	4.317766	0.118764
H	-0.268501	4.453898	-1.626528
H	1.981985	5.170486	0.423644
H	3.282934	4.306549	-0.397093
H	2.136949	5.273734	-1.329750
H	2.172570	-2.456894	-0.418685
H	2.022137	-1.255698	-1.706440
H	-0.026981	0.067283	-1.966740
H	-2.150433	-2.545369	1.618521
H	-4.254856	-2.585258	1.275591
H	-5.540007	-1.433516	0.967683
H	-4.586436	0.156557	2.627632
H	-3.267006	-0.958153	2.983021
H	-4.924865	-1.407515	3.364815

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	1.724351
Cl2	C18	1.721606
S3	C11	1.780267
S3	O5	1.448568
S3	O6	1.451453
S3	C14	1.814148
O4	N8	1.339793
O4	C9	1.465425
O7	C21	1.418092
O7	C20	1.333425
N8	C11	1.265766
C9	C13	1.517672
C9	C10	1.541096
C9	C12	1.516538
C10	H24	1.092262
C10	H23	1.091433
C10	C11	1.487703
C12	H25	1.090414
C12	H26	1.090610
C12	H27	1.090092
C13	H29	1.090559
C13	H30	1.090008
C13	H28	1.090666
C14	H32	1.090226
C14	C15	1.489356
C14	H31	1.091223
C15	C16	1.389826
C15	C17	1.393800
C16	C19	1.386619
C17	H33	1.081996
C17	C18	1.377726
C18	C20	1.399517
C19	C20	1.390415
C19	H34	1.080224
C21	C22	1.516248
C21	H35	1.095077
C21	H36	1.089492
C22	H37	1.089255
C22	H38	1.089669
C22	H39	1.090222

Total SCF energy

	Value	Units
Total Energy	-2218.01348533	Eh
Nuclear Repulsion	2441.74724543	Eh
Electronic Energy	-4659.76073076	Eh
One Electron Energy	-7904.62425250	Eh
Two Electron Energy	3244.86352174	Eh
Potential Energy	-4430.11144502	Eh
Kinetic Energy	2212.09795968	Eh
Virial Ratio	2.00267417
Dispersion correction	-0.023581606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.68207	6.66025	-2.02182
y	20.57335	-20.00900	0.56435
z	7.37620	-6.83867	0.53752
μ [Debye]			5.50765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01348533	Eh
Final Single Point Energy	-2218.03706694
Nuclear Repulsion	2441.74724543	Eh
Dispersion correction	-0.023581606	Eh

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