fenoxasulfone_CONF60_octanol

Title:	fenoxasulfone_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367786
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_CONF60_octanol
Cl	0.608706	-3.518851	-0.646668
Cl	-3.044033	1.057043	1.400434
S	2.600164	-0.329276	-0.210768
O	1.736622	3.166004	1.085517
O	2.098364	-0.675101	-1.534603
O	4.013364	-0.531076	0.086382
O	-3.866465	-1.154908	-0.224259
N	1.933296	1.840543	1.144380
C	1.904458	3.658860	-0.292822
C	2.303320	2.398823	-1.086320
C	2.236123	1.390474	0.001552
C	2.997511	4.705545	-0.267236
C	0.567651	4.219362	-0.732893
C	1.626174	-1.161001	1.062952
C	0.178905	-1.210944	0.713166
C	-0.374922	-2.218929	-0.067823
C	-0.680279	-0.209040	1.161170
C	-2.018124	-0.209608	0.835187
C	-1.721709	-2.242744	-0.393860
C	-2.566020	-1.228613	0.047164
C	-4.478908	-2.178529	-1.009610
C	-5.935689	-1.826675	-1.169262
H	1.609436	2.169337	-1.896486
H	3.305681	2.465450	-1.515140
H	3.939769	4.285946	0.088080
H	3.162120	5.094571	-1.272672
H	2.727659	5.545647	0.374308
H	0.638642	4.589789	-1.756246
H	-0.211128	3.454967	-0.707045
H	0.257333	5.050680	-0.098234
H	1.810809	-0.629882	1.997730
H	2.085872	-2.147531	1.154499
H	-0.286908	0.584211	1.783160
H	-2.103391	-3.055231	-0.995817
H	-4.367484	-3.146304	-0.510681
H	-3.989538	-2.242758	-1.986242
H	-6.446413	-1.779932	-0.207031
H	-6.424707	-2.594000	-1.769419
H	-6.063820	-0.871881	-1.680029

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	1.729851
Cl2	C18	1.725224
S3	O6	1.458134
S3	C11	1.770634
S3	O5	1.457373
S3	C14	1.806318
O4	C9	1.473396
O4	N8	1.341265
O7	C20	1.330511
O7	C21	1.428168
N8	C11	1.265038
C9	C13	1.514885
C9	C12	1.513595
C9	C10	1.541565
C10	H23	1.091104
C10	H24	1.092270
C10	C11	1.484840
C12	H25	1.090946
C12	H27	1.090949
C12	H26	1.090568
C13	H28	1.090645
C13	H29	1.091542
C13	H30	1.090953
C14	H31	1.090865
C14	H32	1.092220
C14	C15	1.489776
C15	C17	1.393814
C15	C16	1.390217
C16	C19	1.385894
C17	H33	1.082063
C17	C18	1.376987
C18	C20	1.399836
C19	C20	1.391339
C19	H34	1.080818
C21	H36	1.094266
C21	C22	1.507150
C21	H35	1.094502
C22	H38	1.090007
C22	H37	1.090373
C22	H39	1.090382

Solvation input


CPCM Dielectric	-0.03234634Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2218.04296303	Eh
Nuclear Repulsion	2390.12920720	Eh
Electronic Energy	-4608.17217023	Eh
One Electron Energy	-7802.06207247	Eh
Two Electron Energy	3193.88990224	Eh
Potential Energy	-4430.08686339	Eh
Kinetic Energy	2212.04390036	Eh
Virial Ratio	2.00271200
Dispersion correction	-0.021397552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.66219	4.88987	-1.77231
y	18.91154	-18.24121	0.67032
z	-9.56298	8.84894	-0.71404
μ [Debye]			5.14693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04296303	Eh
Final Single Point Energy	-2218.06436058
CPCM Dielectric	-0.03234634	Eh
Nuclear Repulsion	2390.1292072	Eh
Dispersion correction	-0.021397552	Eh

Report data

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