fenoxasulfone_CONF142_gas

Title:	fenoxasulfone_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367848
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_CONF142_gas
Cl	-0.508425	1.829692	1.964025
Cl	-1.545139	-3.781244	-0.459121
S	2.853266	-0.153034	0.656897
O	1.732923	3.239205	-0.700449
O	2.837376	-1.277270	-0.265323
O	4.070488	0.264980	1.318725
O	-3.396474	-1.612069	-0.411305
N	2.335222	2.383828	0.131083
C	1.150008	2.534199	-1.844580
C	1.338525	1.047600	-1.497239
C	2.154469	1.192359	-0.259552
C	1.946838	2.936681	-3.072561
C	-0.307340	2.942588	-1.938348
C	1.605784	-0.450728	1.939798
C	0.255502	-0.707679	1.359690
C	-0.750453	0.248607	1.307148
C	-0.024370	-1.953029	0.795502
C	-1.240932	-2.229656	0.213572
C	-1.980449	-0.009676	0.716731
C	-2.245583	-1.254320	0.158830
C	-4.414338	-0.652669	-0.641463
C	-4.107323	0.255215	-1.816623
H	0.398374	0.524249	-1.304296
H	1.865077	0.488799	-2.271924
H	1.897704	4.012613	-3.239983
H	2.995867	2.656524	-2.969475
H	1.552489	2.438276	-3.958941
H	-0.407564	4.015665	-2.102309
H	-0.787127	2.429983	-2.773171
H	-0.844674	2.685337	-1.024825
H	1.633942	0.408269	2.608727
H	1.984566	-1.318445	2.485620
H	0.734949	-2.722774	0.808365
H	-2.724403	0.773939	0.712043
H	-4.622280	-0.077164	0.266801
H	-5.305641	-1.243468	-0.848801
H	-3.939172	-0.328377	-2.721015
H	-3.229085	0.878743	-1.648349
H	-4.953022	0.918839	-1.997770

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	1.729131
Cl2	C18	1.718279
S3	O6	1.447198
S3	O5	1.454183
S3	C14	1.814020
S3	C11	1.771519
O4	C9	1.464875
O4	N8	1.336368
O7	C20	1.333262
O7	C21	1.417557
N8	C11	1.266833
C9	C10	1.538233
C9	C12	1.518179
C9	C13	1.516390
C10	H23	1.093164
C10	C11	1.489493
C10	H24	1.090712
C12	H26	1.090677
C12	H25	1.089988
C12	H27	1.090682
C13	H28	1.090148
C13	H29	1.090820
C13	H30	1.090610
C14	H31	1.089098
C14	C15	1.491915
C14	H32	1.092854
C15	C17	1.395540
C15	C16	1.388952
C16	C19	1.388594
C17	H33	1.081313
C17	C18	1.376658
C18	C20	1.401285
C19	C20	1.389492
C19	H34	1.080529
C21	H36	1.089244
C21	H35	1.095166
C21	C22	1.516414
C22	H38	1.090140
C22	H39	1.090146
C22	H37	1.089394

Total SCF energy

	Value	Units
Total Energy	-2218.01228137	Eh
Nuclear Repulsion	2475.17925500	Eh
Electronic Energy	-4693.19153637	Eh
One Electron Energy	-7971.02188422	Eh
Two Electron Energy	3277.83034784	Eh
Potential Energy	-4430.10688621	Eh
Kinetic Energy	2212.09460484	Eh
Virial Ratio	2.00267515
Dispersion correction	-0.025348139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.65790	9.01208	-2.64581
y	16.97904	-16.46261	0.51643
z	-20.78960	19.85207	-0.93753
μ [Debye]			7.25459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01228137	Eh
Final Single Point Energy	-2218.03762951
Nuclear Repulsion	2475.179255	Eh
Dispersion correction	-0.025348139	Eh

Report data

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