fenoxasulfone_CONF7_gas

Title:	fenoxasulfone_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367826
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_CONF7_gas
Cl	0.521259	-3.197313	1.443839
Cl	-2.715058	1.075866	-1.668183
S	2.794764	-0.394632	0.134286
O	1.639150	2.823031	-1.594925
O	4.140343	-0.545987	-0.380123
O	2.493574	-0.559762	1.544756
O	-3.673381	-0.474315	0.531507
N	2.211252	1.616008	-1.482761
C	1.313052	3.359412	-0.271581
C	1.491217	2.150138	0.662705
C	2.170629	1.220214	-0.280239
C	-0.108740	3.880102	-0.325319
C	2.319601	4.457641	0.026939
C	1.709546	-1.475958	-0.839331
C	0.278231	-1.291529	-0.467443
C	-0.335770	-1.984499	0.569361
C	-0.494994	-0.352499	-1.148769
C	-1.805314	-0.103210	-0.804484
C	-1.657669	-1.753307	0.920941
C	-2.411613	-0.798515	0.247974
C	-4.418399	-1.232326	1.470031
C	-4.885002	-2.562384	0.911816
H	2.093395	2.376475	1.543187
H	0.546067	1.725957	1.013815
H	-0.814760	3.091817	-0.586608
H	-0.395743	4.281255	0.647189
H	-0.207634	4.681907	-1.057493
H	2.122255	4.894394	1.006620
H	3.340162	4.072319	0.030770
H	2.260490	5.253892	-0.715117
H	2.078191	-2.485727	-0.650106
H	1.900355	-1.231157	-1.884408
H	-0.060354	0.194917	-1.974892
H	-2.080568	-2.325653	1.733839
H	-5.276733	-0.605175	1.708014
H	-3.855896	-1.362644	2.400599
H	-5.513049	-3.066359	1.646903
H	-4.059815	-3.231485	0.669381
H	-5.477272	-2.416050	0.009384

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	1.723406
Cl2	C18	1.721578
S3	O5	1.448485
S3	O6	1.451692
S3	C11	1.780197
S3	C14	1.815184
O4	N8	1.340442
O4	C9	1.464679
O7	C20	1.333250
O7	C21	1.417907
N8	C11	1.266634
C9	C13	1.519329
C9	C10	1.538498
C9	C12	1.515090
C10	H23	1.090456
C10	H24	1.093854
C10	C11	1.488456
C12	H25	1.090013
C12	H26	1.090443
C12	H27	1.090298
C13	H29	1.090886
C13	H30	1.090026
C13	H28	1.090630
C14	H32	1.090193
C14	C15	1.490294
C14	H31	1.091485
C15	C16	1.390024
C15	C17	1.394224
C16	C19	1.387255
C17	H33	1.082153
C17	C18	1.377540
C18	C20	1.399541
C19	C20	1.390304
C19	H34	1.080383
C21	H36	1.095148
C21	C22	1.516040
C21	H35	1.089354
C22	H38	1.089681
C22	H39	1.089303
C22	H37	1.090315

Total SCF energy

	Value	Units
Total Energy	-2218.01305959	Eh
Nuclear Repulsion	2448.93043093	Eh
Electronic Energy	-4666.94349052	Eh
One Electron Energy	-7918.91343501	Eh
Two Electron Energy	3251.96994450	Eh
Potential Energy	-4430.10534771	Eh
Kinetic Energy	2212.09228812	Eh
Virial Ratio	2.00267655
Dispersion correction	-0.024100846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.38322	8.13834	-2.24488
y	15.48588	-15.14881	0.33707
z	5.82077	-5.13838	0.68239
μ [Debye]			6.02505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01305959	Eh
Final Single Point Energy	-2218.03716044
Nuclear Repulsion	2448.93043093	Eh
Dispersion correction	-0.024100846	Eh

Report data

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