fenoxasulfone_CONF78_gas

Title:	fenoxasulfone_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367822
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_CONF78_gas
Cl	-0.354803	-0.198433	2.632020
Cl	-1.510123	-2.298638	-3.085272
S	2.911261	-0.379936	0.079153
O	1.520110	2.879342	1.507637
O	2.867550	-0.575582	-1.361731
O	4.160728	-0.419051	0.808547
O	-3.377026	-0.987217	-1.369281
N	2.220786	1.742068	1.484448
C	0.852058	3.114093	0.226354
C	1.204592	1.867961	-0.608190
C	2.081159	1.160981	0.367308
C	1.434587	4.388511	-0.356576
C	-0.634670	3.235432	0.504362
C	1.782956	-1.576264	0.843499
C	0.391293	-1.425935	0.325028
C	-0.627615	-0.807238	1.037837
C	0.083980	-1.878958	-0.959670
C	-1.171698	-1.725830	-1.501298
C	-1.901049	-0.642333	0.506651
C	-2.191381	-1.098384	-0.772740
C	-4.449935	-0.367297	-0.682472
C	-5.652391	-0.376771	-1.595532
H	0.330223	1.272137	-0.881986
H	1.734611	2.105032	-1.532429
H	2.509523	4.294178	-0.515651
H	0.969845	4.609746	-1.318295
H	1.262724	5.238890	0.303964
H	-1.177440	3.401211	-0.427188
H	-1.023000	2.326932	0.965608
H	-0.845013	4.072818	1.170154
H	1.860866	-1.436058	1.920672
H	2.209059	-2.551182	0.593290
H	0.853170	-2.356180	-1.551050
H	-2.656630	-0.161363	1.111279
H	-4.182545	0.661308	-0.411821
H	-4.668341	-0.908284	0.245589
H	-5.456521	0.176841	-2.512902
H	-6.498177	0.091245	-1.092853
H	-5.938091	-1.393498	-1.861732

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	1.728146
Cl2	C18	1.718026
S3	C11	1.773845
S3	O5	1.454763
S3	O6	1.447312
S3	C14	1.813422
O4	N8	1.335993
O4	C9	1.463929
O7	C21	1.416736
O7	C20	1.331906
N8	C11	1.266949
C9	C12	1.517659
C9	C10	1.540646
C9	C13	1.517357
C10	H23	1.092928
C10	H24	1.091485
C10	C11	1.489895
C12	H27	1.090410
C12	H26	1.090795
C12	H25	1.090730
C13	H30	1.090293
C13	H29	1.090376
C13	H28	1.090810
C14	H32	1.092993
C14	H31	1.089050
C14	C15	1.492695
C15	C17	1.396467
C15	C16	1.388905
C16	C19	1.389599
C17	H33	1.081261
C17	C18	1.376058
C18	C20	1.401513
C19	C20	1.388926
C19	H34	1.080652
C21	H35	1.096712
C21	H36	1.096205
C21	C22	1.509857
C22	H39	1.089138
C22	H37	1.089229
C22	H38	1.089532

Total SCF energy

	Value	Units
Total Energy	-2218.01461537	Eh
Nuclear Repulsion	2461.15443717	Eh
Electronic Energy	-4679.16905253	Eh
One Electron Energy	-7943.04658360	Eh
Two Electron Energy	3263.87753107	Eh
Potential Energy	-4430.10107813	Eh
Kinetic Energy	2212.08646277	Eh
Virial Ratio	2.00267989
Dispersion correction	-0.024648215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.45422	14.66460	-2.78961
y	21.47796	-20.81213	0.66582
z	-3.47692	3.29182	-0.18510
μ [Debye]			7.30497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01461537	Eh
Final Single Point Energy	-2218.03926358
Nuclear Repulsion	2461.15443717	Eh
Dispersion correction	-0.024648215	Eh

Report data

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