fenoxasulfone_CONF59_gas

Title:	fenoxasulfone_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367829
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_CONF59_gas
Cl	0.820826	-3.297065	1.165779
Cl	-3.310786	0.618790	-1.281073
S	2.549169	-0.157263	0.112042
O	1.528127	3.057201	-1.735761
O	3.945434	-0.420286	-0.186777
O	2.057032	-0.214987	1.475448
O	-3.859362	-1.365701	0.696964
N	1.642914	1.728587	-1.548626
C	2.281578	3.775959	-0.711700
C	2.562408	2.699506	0.351153
C	2.211052	1.490511	-0.444394
C	1.411894	4.912385	-0.213235
C	3.566406	4.271321	-1.355096
C	1.529657	-1.203023	-0.963413
C	0.117403	-1.280702	-0.500313
C	-0.299605	-2.186984	0.466125
C	-0.843749	-0.419733	-1.024131
C	-2.155638	-0.461560	-0.605593
C	-1.616200	-2.247172	0.893941
C	-2.567101	-1.381098	0.366065
C	-4.355462	-2.243069	1.693640
C	-4.058988	-1.763739	3.100881
H	3.599337	2.697792	0.689853
H	1.924433	2.774591	1.235517
H	0.480825	4.540784	0.214159
H	1.937399	5.476478	0.557621
H	1.165728	5.602648	-1.020277
H	4.165318	4.822324	-0.628955
H	4.171145	3.442470	-1.726351
H	3.353285	4.937221	-2.191196
H	2.038977	-2.167992	-0.942768
H	1.618037	-0.797255	-1.971379
H	-0.553522	0.302852	-1.775131
H	-1.880050	-2.976546	1.645646
H	-3.987808	-3.261940	1.531970
H	-5.431942	-2.268200	1.527336
H	-4.476674	-0.771654	3.267648
H	-2.991357	-1.719512	3.314690
H	-4.512448	-2.444368	3.822014

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	1.725445
Cl2	C18	1.719824
S3	C11	1.771751
S3	O6	1.450657
S3	O5	1.451906
S3	C14	1.813732
O4	C9	1.460480
O4	N8	1.346629
O7	C20	1.334043
O7	C21	1.417481
N8	C11	1.264432
C9	C10	1.538595
C9	C12	1.515349
C9	C13	1.519910
C10	H24	1.093046
C10	C11	1.489300
C10	H23	1.090845
C12	H27	1.090127
C12	H26	1.090218
C12	H25	1.089790
C13	H29	1.091116
C13	H30	1.089911
C13	H28	1.090679
C14	H32	1.090162
C14	H31	1.091329
C14	C15	1.488273
C15	C17	1.392647
C15	C16	1.388973
C16	C19	1.385666
C17	H33	1.081833
C17	C18	1.377671
C18	C20	1.399633
C19	H34	1.080122
C19	C20	1.390306
C21	H35	1.095173
C21	C22	1.515909
C21	H36	1.089540
C22	H38	1.089728
C22	H39	1.090374
C22	H37	1.089268

Total SCF energy

	Value	Units
Total Energy	-2218.01527093	Eh
Nuclear Repulsion	2386.74067680	Eh
Electronic Energy	-4604.75594773	Eh
One Electron Energy	-7795.08067190	Eh
Two Electron Energy	3190.32472417	Eh
Potential Energy	-4430.12494403	Eh
Kinetic Energy	2212.10967310	Eh
Virial Ratio	2.00266967
Dispersion correction	-0.021369391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.12714	-2.94327	-0.81613
y	20.43376	-19.76850	0.66526
z	7.15474	-6.69554	0.45920
μ [Debye]			2.91976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01527093	Eh
Final Single Point Energy	-2218.03664032
Nuclear Repulsion	2386.7406768	Eh
Dispersion correction	-0.021369391	Eh

Report data

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