fenoxasulfone_CONF58_gas

Title:	fenoxasulfone_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367830
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_CONF58_gas
Cl	0.621703	-3.338263	1.324018
Cl	-2.738146	0.938174	-1.652133
S	2.771556	-0.394261	0.270020
O	1.904527	2.772129	-1.719446
O	4.171695	-0.640928	-0.012668
O	2.253172	-0.470276	1.623505
O	-3.688095	-0.817932	0.403773
N	2.214019	1.480523	-1.523442
C	1.665196	3.438157	-0.438680
C	2.170647	2.421656	0.600796
C	2.351173	1.241622	-0.288548
C	0.167093	3.665130	-0.323380
C	2.446984	4.736096	-0.445282
C	1.780948	-1.452108	-0.820235
C	0.329980	-1.354176	-0.498810
C	-0.275990	-2.132215	0.479732
C	-0.468428	-0.418006	-1.154164
C	-1.798689	-0.252340	-0.837807
C	-1.617826	-1.989381	0.799875
C	-2.397847	-1.038597	0.152603
C	-4.341769	-1.578372	1.404416
C	-5.772623	-1.104207	1.487683
H	3.116057	2.712154	1.066922
H	1.454541	2.232613	1.400787
H	-0.067729	4.161640	0.618939
H	-0.197788	4.293996	-1.135502
H	-0.385199	2.724650	-0.351138
H	2.297034	5.269394	0.493828
H	3.515046	4.554306	-0.564812
H	2.119654	5.389008	-1.254534
H	2.189121	-2.452658	-0.668030
H	2.008647	-1.143635	-1.840718
H	-0.035004	0.197080	-1.931337
H	-2.037697	-2.624296	1.566348
H	-3.838123	-1.447769	2.369198
H	-4.305031	-2.644667	1.153064
H	-6.289330	-1.239773	0.538558
H	-5.824858	-0.051118	1.760520
H	-6.304881	-1.676408	2.246774

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	1.724304
Cl2	C18	1.721345
S3	C11	1.778998
S3	O5	1.449533
S3	O6	1.451352
S3	C14	1.813560
O4	N8	1.342553
O4	C9	1.463296
O7	C20	1.332861
O7	C21	1.416632
N8	C11	1.265246
C9	C12	1.519580
C9	C10	1.539242
C9	C13	1.515217
C10	H24	1.090198
C10	H23	1.093372
C10	C11	1.488624
C12	H27	1.091009
C12	H25	1.090701
C12	H26	1.090024
C13	H29	1.089996
C13	H30	1.090104
C13	H28	1.090330
C14	H32	1.090132
C14	C15	1.489367
C14	H31	1.091271
C15	C16	1.389276
C15	C17	1.394044
C16	C19	1.386873
C17	C18	1.377360
C17	H33	1.081751
C18	C20	1.399322
C19	C20	1.389742
C19	H34	1.080227
C21	H35	1.096139
C21	C22	1.509672
C21	H36	1.096135
C22	H39	1.089464
C22	H37	1.089129
C22	H38	1.089112

Total SCF energy

	Value	Units
Total Energy	-2218.01622016	Eh
Nuclear Repulsion	2420.60216403	Eh
Electronic Energy	-4638.61838419	Eh
One Electron Energy	-7862.47565862	Eh
Two Electron Energy	3223.85727443	Eh
Potential Energy	-4430.11986363	Eh
Kinetic Energy	2212.10364346	Eh
Virial Ratio	2.00267283
Dispersion correction	-0.022680970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.31726	8.54645	-1.77081
y	20.19275	-19.53064	0.66211
z	6.01906	-5.49518	0.52387
μ [Debye]			4.98646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01622016	Eh
Final Single Point Energy	-2218.03890113
Nuclear Repulsion	2420.60216403	Eh
Dispersion correction	-0.022680970	Eh

Report data

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