fenoxasulfone_CONF116_gas

Title:	fenoxasulfone_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367856
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_CONF116_gas
Cl	-0.439444	1.583843	1.973072
Cl	-1.870626	-3.827350	-0.692491
S	2.705823	-0.387779	0.206297
O	0.701802	2.183581	-1.785400
O	2.594456	-1.489754	-0.727138
O	3.987626	0.015556	0.760836
O	-3.629657	-1.598417	-0.369228
N	1.082435	0.969707	-1.374526
C	1.585435	3.217142	-1.243025
C	2.420248	2.465637	-0.191688
C	2.015908	1.070394	-0.522148
C	0.711164	4.309786	-0.661015
C	2.445153	3.717071	-2.391304
C	1.585495	-0.730036	1.594451
C	0.180505	-0.926818	1.139828
C	-0.793532	0.056648	1.229736
C	-0.187753	-2.128537	0.534925
C	-1.458557	-2.333247	0.049282
C	-2.079394	-0.126820	0.745333
C	-2.428003	-1.326286	0.137692
C	-4.622343	-0.588739	-0.391910
C	-5.833031	-1.145129	-1.102627
H	3.492858	2.625565	-0.304745
H	2.155338	2.728036	0.835883
H	0.076294	4.755811	-1.426959
H	0.071700	3.921431	0.131069
H	1.331690	5.101713	-0.240531
H	3.049880	2.913121	-2.812828
H	1.830171	4.133072	-3.189426
H	3.121803	4.498990	-2.044476
H	1.699774	0.080829	2.312447
H	2.002027	-1.635410	2.043281
H	0.544857	-2.916648	0.430139
H	-2.794476	0.676615	0.844318
H	-4.246350	0.298382	-0.914374
H	-4.881775	-0.288273	0.630065
H	-6.618489	-0.390752	-1.134588
H	-6.226496	-2.020826	-0.588381
H	-5.593203	-1.426519	-2.127087

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	1.735008
Cl2	C18	1.718247
S3	O6	1.453689
S3	C14	1.816383
S3	C11	1.769995
S3	O5	1.448466
O4	N8	1.336858
O4	C9	1.463976
O7	C21	1.416118
O7	C20	1.332290
N8	C11	1.268092
C9	C10	1.538500
C9	C12	1.515571
C9	C13	1.519075
C10	H24	1.093130
C10	H23	1.090344
C10	C11	1.489764
C12	H27	1.090416
C12	H26	1.089555
C12	H25	1.090261
C13	H28	1.090740
C13	H29	1.090073
C13	H30	1.090661
C14	H32	1.093000
C14	H31	1.089073
C14	C15	1.489766
C15	C17	1.394866
C15	C16	1.387097
C16	C19	1.386271
C17	H33	1.081118
C17	C18	1.375754
C18	C20	1.400576
C19	H34	1.080115
C19	C20	1.389055
C21	H36	1.096366
C21	H35	1.096049
C21	C22	1.510117
C22	H39	1.089135
C22	H38	1.089086
C22	H37	1.089518

Total SCF energy

	Value	Units
Total Energy	-2218.01486774	Eh
Nuclear Repulsion	2436.05105929	Eh
Electronic Energy	-4654.06592703	Eh
One Electron Energy	-7893.47169451	Eh
Two Electron Energy	3239.40576748	Eh
Potential Energy	-4430.11010763	Eh
Kinetic Energy	2212.09523988	Eh
Virial Ratio	2.00267603
Dispersion correction	-0.023209762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.85364	5.42755	-1.42608
y	24.75118	-22.79570	1.95548
z	-8.06585	8.75944	0.69359
μ [Debye]			6.39942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01486774	Eh
Final Single Point Energy	-2218.0380775
Nuclear Repulsion	2436.05105929	Eh
Dispersion correction	-0.023209762	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License