fenoxasulfone_CONF12_water

Title:	fenoxasulfone_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367766
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_CONF12_water
Cl	0.491213	-3.348594	-0.978691
Cl	-2.867037	1.276394	1.419979
S	2.755837	-0.413454	-0.001073
O	1.996774	3.143782	1.156005
O	2.529402	-0.768771	-1.397652
O	4.089569	-0.559131	0.572882
O	-3.780046	-0.628910	-0.497403
N	2.418562	1.875863	1.247601
C	1.474477	3.431284	-0.196154
C	1.669258	2.103181	-0.950985
C	2.249273	1.279462	0.138679
C	2.309219	4.558721	-0.766419
C	0.015008	3.804168	-0.042425
C	1.604056	-1.305474	1.061775
C	0.190656	-1.170415	0.608632
C	-0.402633	-2.028008	-0.311677
C	-0.602063	-0.148701	1.128259
C	-1.916791	0.004476	0.745906
C	-1.725205	-1.891006	-0.702560
C	-2.505914	-0.864222	-0.180496
C	-4.497493	-1.528932	-1.347269
C	-4.936342	-2.782575	-0.626379
H	0.732519	1.688213	-1.328951
H	2.356742	2.195415	-1.794528
H	2.217680	5.463008	-0.163696
H	3.363317	4.282570	-0.823464
H	1.968857	4.792434	-1.775660
H	-0.104252	4.695044	0.575261
H	-0.413905	4.015392	-1.022405
H	-0.558856	2.991110	0.405181
H	1.747185	-0.901339	2.064893
H	1.962689	-2.337295	1.064807
H	-0.180009	0.526139	1.861686
H	-2.134984	-2.594095	-1.413710
H	-3.914239	-1.759112	-2.241965
H	-5.366194	-0.958457	-1.670643
H	-4.099551	-3.401213	-0.303237
H	-5.547307	-3.381940	-1.301892
H	-5.543569	-2.541210	0.245830

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	1.728530
Cl2	C18	1.724853
S3	O6	1.459276
S3	O5	1.458751
S3	C11	1.772598
S3	C14	1.803315
O4	C9	1.477764
O4	N8	1.339371
O7	C20	1.333872
O7	C21	1.430749
N8	C11	1.270457
C9	C13	1.514175
C9	C12	1.514302
C9	C10	1.539989
C10	H23	1.092033
C10	H24	1.092111
C10	C11	1.484014
C12	H25	1.090591
C12	H27	1.090429
C12	H26	1.091163
C13	H28	1.090605
C13	H30	1.091208
C13	H29	1.090387
C14	H31	1.090897
C14	C15	1.490396
C14	H32	1.092374
C15	C16	1.390837
C15	C17	1.393670
C16	C19	1.385913
C17	H33	1.082337
C17	C18	1.377740
C18	C20	1.399972
C19	H34	1.080735
C19	C20	1.391525
C21	H36	1.088418
C21	H35	1.092542
C21	C22	1.511255
C22	H37	1.089657
C22	H39	1.089830
C22	H38	1.090337

Solvation input


CPCM Dielectric	-0.04246183Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2218.03634717	Eh
Nuclear Repulsion	2428.49961590	Eh
Electronic Energy	-4646.53596307	Eh
One Electron Energy	-7878.05873604	Eh
Two Electron Energy	3231.52277297	Eh
Potential Energy	-4430.04986406	Eh
Kinetic Energy	2212.01351689	Eh
Virial Ratio	2.00272278
Dispersion correction	-0.023564143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.09353	6.90243	-3.19111
y	14.33388	-13.99511	0.33877
z	-7.93645	6.90148	-1.03497
μ [Debye]			8.57045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.03634717	Eh
Final Single Point Energy	-2218.05991131
CPCM Dielectric	-0.04246183	Eh
Nuclear Repulsion	2428.4996159	Eh
Dispersion correction	-0.023564143	Eh

Report data

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