fenoxasulfone_CONF46_gas

Title:	fenoxasulfone_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367836
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_CONF46_gas
Cl	0.593925	-3.484006	-0.738441
Cl	-2.853287	1.197074	1.417055
S	2.726072	-0.419713	-0.138009
O	1.742906	3.068530	1.122137
O	2.279243	-0.785867	-1.469508
O	4.111994	-0.567898	0.261120
O	-3.754878	-0.896087	-0.319826
N	2.136377	1.789542	1.203874
C	1.487340	3.444773	-0.270418
C	1.910581	2.200148	-1.074300
C	2.235423	1.280931	0.049408
C	2.335636	4.664117	-0.575576
C	0.001095	3.729734	-0.392649
C	1.695662	-1.261573	1.093744
C	0.254810	-1.223823	0.718603
C	-0.327126	-2.161703	-0.125754
C	-0.562067	-0.196507	1.188725
C	-1.888478	-0.101341	0.828354
C	-1.664070	-2.087962	-0.488098
C	-2.465052	-1.052428	-0.021023
C	-4.394561	-1.843942	-1.156575
C	-5.840785	-1.435199	-1.299825
H	1.114454	1.803156	-1.706008
H	2.777424	2.375957	-1.715679
H	3.396702	4.449355	-0.446971
H	2.177714	4.982999	-1.606348
H	2.075059	5.498279	0.075931
H	-0.597595	2.855891	-0.131572
H	-0.297222	4.550270	0.260024
H	-0.244368	4.009709	-1.417759
H	1.894774	-0.772599	2.047768
H	2.100409	-2.274180	1.139441
H	-0.147001	0.547127	1.856204
H	-2.064545	-2.847759	-1.143235
H	-4.321896	-2.845909	-0.717822
H	-3.905265	-1.874496	-2.137115
H	-6.345519	-1.424601	-0.334668
H	-6.359816	-2.143977	-1.944411
H	-5.929896	-0.445678	-1.746113

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	1.724009
Cl2	C18	1.721426
S3	O6	1.449842
S3	O5	1.451418
S3	C11	1.779902
S3	C14	1.813198
O4	N8	1.340638
O4	C9	1.464951
O7	C20	1.333183
O7	C21	1.416959
N8	C11	1.265420
C9	C13	1.518245
C9	C12	1.516419
C9	C10	1.540925
C10	H23	1.091089
C10	H24	1.092562
C10	C11	1.487683
C12	H27	1.090040
C12	H25	1.090194
C12	H26	1.090466
C13	H29	1.090071
C13	H28	1.090959
C13	H30	1.090637
C14	H31	1.090368
C14	C15	1.489366
C14	H32	1.091458
C15	C16	1.389679
C15	C17	1.394160
C16	C19	1.387137
C17	H33	1.082035
C17	C18	1.377784
C18	C20	1.399445
C19	C20	1.389986
C19	H34	1.080220
C21	H36	1.096268
C21	C22	1.509687
C21	H35	1.096231
C22	H38	1.089610
C22	H37	1.089218
C22	H39	1.089158

Total SCF energy

	Value	Units
Total Energy	-2218.01584060	Eh
Nuclear Repulsion	2422.07794824	Eh
Electronic Energy	-4640.09378884	Eh
One Electron Energy	-7865.38585063	Eh
Two Electron Energy	3225.29206179	Eh
Potential Energy	-4430.10929367	Eh
Kinetic Energy	2212.09345307	Eh
Virial Ratio	2.00267728
Dispersion correction	-0.022752956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.94797	9.05045	-1.89752
y	18.25058	-17.77273	0.47785
z	-10.04702	9.33979	-0.70724
μ [Debye]			5.28860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.0158406	Eh
Final Single Point Energy	-2218.03859355
Nuclear Repulsion	2422.07794824	Eh
Dispersion correction	-0.022752956	Eh

Report data

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