fenoxasulfone_CONF92_gas

Title:	fenoxasulfone_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367814
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_CONF92_gas
Cl	0.715111	-3.560307	-0.621481
Cl	-2.916147	0.978616	1.532812
S	2.689402	-0.380793	-0.444807
O	1.967901	3.190534	0.785855
O	2.072018	-0.716682	-1.713800
O	4.104322	-0.615240	-0.222030
O	-3.793586	-1.331974	0.091536
N	2.066438	1.850685	0.882398
C	2.503047	3.641754	-0.497183
C	2.582288	2.349654	-1.327561
C	2.413365	1.357786	-0.229675
C	3.884593	4.220925	-0.237676
C	1.544596	4.671713	-1.059599
C	1.780234	-1.135798	0.929457
C	0.314732	-1.218859	0.680243
C	-0.261980	-2.274468	-0.014157
C	-0.537583	-0.221167	1.150297
C	-1.897717	-0.274295	0.939273
C	-1.630112	-2.349220	-0.226724
C	-2.469439	-1.347656	0.246284
C	-4.428850	-2.408282	-0.574993
C	-5.911837	-2.125897	-0.606439
H	1.780054	2.246341	-2.063111
H	3.530692	2.242580	-1.856026
H	4.557591	3.471992	0.182595
H	4.324550	4.580706	-1.168669
H	3.833094	5.059342	0.456932
H	1.460146	5.533341	-0.397111
H	1.903158	5.029536	-2.025127
H	0.549062	4.251540	-1.202089
H	2.020346	-0.547835	1.815752
H	2.247856	-2.115719	1.040676
H	-0.121658	0.617365	1.693010
H	-2.024965	-3.197300	-0.766826
H	-4.229040	-3.349075	-0.048926
H	-4.037499	-2.509105	-1.593796
H	-6.126841	-1.202741	-1.142780
H	-6.320104	-2.042310	0.399711
H	-6.428643	-2.939599	-1.114255

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	1.725379
Cl2	C18	1.720254
S3	O6	1.451411
S3	C11	1.773453
S3	O5	1.450630
S3	C14	1.812518
O4	C9	1.461563
O4	N8	1.346932
O7	C20	1.333251
O7	C21	1.416425
N8	C11	1.264917
C9	C12	1.520346
C9	C10	1.537963
C9	C13	1.515175
C10	H23	1.093292
C10	C11	1.489191
C10	H24	1.090968
C12	H25	1.091080
C12	H27	1.089989
C12	H26	1.090758
C13	H28	1.090149
C13	H29	1.090343
C13	H30	1.089925
C14	H31	1.090355
C14	H32	1.091460
C14	C15	1.488860
C15	C17	1.393837
C15	C16	1.388920
C16	C19	1.386563
C17	H33	1.081974
C17	C18	1.377432
C18	C20	1.399716
C19	H34	1.080212
C19	C20	1.389725
C21	C22	1.509960
C21	H35	1.096249
C21	H36	1.096029
C22	H38	1.089039
C22	H39	1.089530
C22	H37	1.089085

Total SCF energy

	Value	Units
Total Energy	-2218.01747622	Eh
Nuclear Repulsion	2373.65518143	Eh
Electronic Energy	-4591.67265765	Eh
One Electron Energy	-7768.86204984	Eh
Two Electron Energy	3177.18939219	Eh
Potential Energy	-4430.11356272	Eh
Kinetic Energy	2212.09608650	Eh
Virial Ratio	2.00267682
Dispersion correction	-0.020915139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.78050	1.71996	-1.06054
y	18.39502	-17.81751	0.57751
z	-8.37237	7.96043	-0.41194
μ [Debye]			3.24312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01747622	Eh
Final Single Point Energy	-2218.03839136
Nuclear Repulsion	2373.65518143	Eh
Dispersion correction	-0.020915139	Eh

Report data

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