fenoxasulfone_CONF86_gas

Title:	fenoxasulfone_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367818
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_CONF86_gas
Cl	0.659842	-3.513252	-0.546978
Cl	-3.137814	1.010461	1.335685
S	2.582019	-0.280102	-0.238797
O	1.583509	3.243341	0.933989
O	2.058723	-0.634676	-1.544787
O	3.986033	-0.467848	0.077037
O	-3.895344	-1.296905	-0.183193
N	1.766543	1.915122	1.038781
C	2.117958	3.732812	-0.334600
C	2.409865	2.446962	-1.130088
C	2.222414	1.446547	-0.043676
C	3.389692	4.503602	-0.024505
C	1.056104	4.606925	-0.971947
C	1.602125	-1.070994	1.067199
C	0.156671	-1.171975	0.721525
C	-0.362591	-2.229642	-0.014321
C	-0.735044	-0.182321	1.132323
C	-2.074715	-0.238763	0.817598
C	-1.710596	-2.308328	-0.330511
C	-2.587522	-1.310247	0.077339
C	-4.472630	-2.374889	-0.897667
C	-5.951830	-2.104174	-1.032693
H	1.707966	2.265140	-1.947507
H	3.416772	2.427386	-1.550099
H	4.133486	3.865775	0.455112
H	3.827222	4.896790	-0.942883
H	3.186045	5.344682	0.638330
H	0.811060	5.457002	-0.334919
H	1.413834	4.997245	-1.925117
H	0.140509	4.045591	-1.158062
H	1.774875	-0.492954	1.975333
H	2.078877	-2.044704	1.193127
H	-0.366194	0.654529	1.709843
H	-2.060071	-3.155955	-0.901675
H	-4.303171	-3.316731	-0.363025
H	-4.008714	-2.467451	-1.886411
H	-6.424262	-2.917803	-1.581993
H	-6.136252	-1.178457	-1.575868
H	-6.431189	-2.032299	-0.057383

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	1.725325
Cl2	C18	1.720219
S3	O6	1.451294
S3	C11	1.774459
S3	O5	1.450921
S3	C14	1.814202
O4	C9	1.461005
O4	N8	1.344860
O7	C20	1.333587
O7	C21	1.416256
N8	C11	1.264553
C9	C12	1.519073
C9	C10	1.539942
C9	C13	1.515856
C10	H24	1.091171
C10	C11	1.488711
C10	H23	1.092655
C12	H25	1.090910
C12	H27	1.090063
C12	H26	1.090618
C13	H28	1.090175
C13	H29	1.090346
C13	H30	1.089977
C14	H31	1.090266
C14	H32	1.091449
C14	C15	1.489639
C15	C17	1.394032
C15	C16	1.389159
C16	C19	1.386826
C17	H33	1.081618
C17	C18	1.377300
C18	C20	1.399654
C19	H34	1.080200
C19	C20	1.389786
C21	H35	1.096186
C21	H36	1.096084
C21	C22	1.509818
C22	H39	1.089119
C22	H37	1.089456
C22	H38	1.089037

Total SCF energy

	Value	Units
Total Energy	-2218.01734536	Eh
Nuclear Repulsion	2380.15129098	Eh
Electronic Energy	-4598.16863633	Eh
One Electron Energy	-7781.85018149	Eh
Two Electron Energy	3183.68154516	Eh
Potential Energy	-4430.11514531	Eh
Kinetic Energy	2212.09779996	Eh
Virial Ratio	2.00267599
Dispersion correction	-0.021048034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.93896	2.83520	-1.10376
y	18.57930	-17.99581	0.58349
z	-8.92619	8.42687	-0.49931
μ [Debye]			3.41780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01734536	Eh
Final Single Point Energy	-2218.03839339
Nuclear Repulsion	2380.15129098	Eh
Dispersion correction	-0.021048034	Eh

Report data

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