fenoxasulfone_CONF51_gas

Title:	fenoxasulfone_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367831
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_CONF51_gas
Cl	0.591153	-3.331192	1.376602
Cl	-2.721225	0.904240	-1.709566
S	2.751217	-0.376823	0.310431
O	1.867677	2.766644	-1.705950
O	4.155682	-0.593222	0.025843
O	2.234803	-0.459786	1.664515
O	-3.701975	-0.820548	0.358530
N	2.261879	1.502809	-1.495401
C	1.525163	3.420917	-0.441003
C	1.878829	2.370182	0.628490
C	2.278176	1.242901	-0.256939
C	0.038326	3.724515	-0.478150
C	2.367452	4.677663	-0.338614
C	1.786158	-1.466571	-0.771251
C	0.330087	-1.368802	-0.474333
C	-0.291936	-2.135376	0.503235
C	-0.458063	-0.441120	-1.154014
C	-1.793476	-0.272353	-0.861871
C	-1.638676	-1.988217	0.800137
C	-2.408326	-1.045003	0.129669
C	-4.368586	-1.561366	1.365847
C	-5.796177	-1.075317	1.433446
H	2.697369	2.679173	1.282862
H	1.035954	2.103941	1.268262
H	-0.554461	2.816074	-0.592938
H	-0.269077	4.208653	0.449667
H	-0.206512	4.393888	-1.302949
H	2.149341	5.202397	0.592228
H	3.431885	4.442427	-0.351883
H	2.158548	5.359525	-1.162948
H	2.196560	-2.461724	-0.592204
H	2.028177	-1.177384	-1.794173
H	-0.013078	0.163038	-1.933412
H	-2.071126	-2.615010	1.566301
H	-3.870300	-1.420223	2.331906
H	-4.338221	-2.631468	1.130417
H	-6.308994	-1.221130	0.483684
H	-5.841873	-0.017968	1.690585
H	-6.336902	-1.632156	2.198092

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	1.724121
Cl2	C18	1.721533
S3	C11	1.780220
S3	O5	1.449255
S3	O6	1.451589
S3	C14	1.813540
O4	N8	1.340524
O4	C9	1.464746
O7	C20	1.332773
O7	C21	1.416993
N8	C11	1.265546
C9	C12	1.517971
C9	C13	1.516359
C9	C10	1.540435
C10	H24	1.091160
C10	H23	1.092559
C10	C11	1.488027
C12	H25	1.090797
C12	H26	1.090748
C12	H27	1.090091
C13	H28	1.090589
C13	H30	1.090001
C13	H29	1.090197
C14	H32	1.090216
C14	C15	1.489249
C14	H31	1.091246
C15	C16	1.389312
C15	C17	1.394181
C16	C19	1.386909
C17	C18	1.377373
C17	H33	1.081887
C18	C20	1.399350
C19	C20	1.389799
C19	H34	1.080227
C21	H35	1.096121
C21	C22	1.509579
C21	H36	1.096115
C22	H39	1.089558
C22	H37	1.089170
C22	H38	1.089126

Total SCF energy

	Value	Units
Total Energy	-2218.01583667	Eh
Nuclear Repulsion	2423.78825639	Eh
Electronic Energy	-4641.80409306	Eh
One Electron Energy	-7868.77011316	Eh
Two Electron Energy	3226.96602010	Eh
Potential Energy	-4430.11590455	Eh
Kinetic Energy	2212.10006788	Eh
Virial Ratio	2.00267428
Dispersion correction	-0.022862146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.26537	9.32177	-1.94360
y	20.19083	-19.58634	0.60450
z	5.77191	-5.26020	0.51171
μ [Debye]			5.33466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01583667	Eh
Final Single Point Energy	-2218.03869881
Nuclear Repulsion	2423.78825639	Eh
Dispersion correction	-0.022862146	Eh

Report data

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