fenoxasulfone_CONF134_gas

Title:	fenoxasulfone_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367851
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_CONF134_gas
Cl	-1.148419	-0.752706	-2.546389
Cl	-2.133016	-2.161457	3.410897
S	1.016625	1.334164	0.025612
O	4.506044	1.701339	-1.525272
O	1.079134	1.513156	1.466068
O	-0.010255	2.001685	-0.750066
O	-4.029993	-2.415746	1.288385
N	3.396090	1.054392	-1.121393
C	4.322068	3.145721	-1.413045
C	3.034576	3.287403	-0.579951
C	2.572707	1.872996	-0.621297
C	4.143800	3.692577	-2.819682
C	5.548883	3.712825	-0.728357
C	0.993719	-0.438927	-0.338295
C	-0.350732	-0.965045	0.037816
C	-1.381487	-1.127051	-0.877662
C	-0.616850	-1.284904	1.368541
C	-1.843997	-1.767033	1.762958
C	-2.623120	-1.615456	-0.498187
C	-2.872915	-1.940114	0.829275
C	-5.109600	-2.607471	0.392457
C	-6.282741	-3.131722	1.185756
H	3.212306	3.608098	0.449963
H	2.312413	3.975383	-1.021888
H	3.267782	3.260884	-3.305507
H	4.011188	4.774763	-2.791838
H	5.015555	3.475766	-3.437039
H	5.455030	4.794000	-0.624114
H	5.679838	3.286945	0.266268
H	6.450354	3.511139	-1.307211
H	1.792706	-0.893608	0.246130
H	1.220433	-0.568136	-1.394894
H	0.157965	-1.152856	2.111383
H	-3.386942	-1.732806	-1.253086
H	-4.828213	-3.319377	-0.392434
H	-5.370165	-1.661204	-0.095715
H	-7.131987	-3.291829	0.522148
H	-6.585091	-2.424240	1.956489
H	-6.044423	-4.080918	1.663954

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	1.726008
Cl2	C18	1.718955
S3	C14	1.810195
S3	O5	1.452880
S3	C11	1.769243
S3	O6	1.449739
O4	N8	1.346721
O4	C9	1.460370
O7	C20	1.332605
O7	C21	1.415979
N8	C11	1.264187
C9	C12	1.519690
C9	C10	1.540050
C9	C13	1.515084
C10	H24	1.090937
C10	H23	1.093232
C10	C11	1.488482
C12	H27	1.089997
C12	H26	1.090636
C12	H25	1.090776
C13	H29	1.089863
C13	H28	1.090236
C13	H30	1.090137
C14	H31	1.089343
C14	H32	1.088345
C14	C15	1.491914
C15	C17	1.394259
C15	C16	1.388093
C16	C19	1.387153
C17	C18	1.376191
C17	H33	1.081475
C18	C20	1.400140
C19	H34	1.080309
C19	C20	1.389228
C21	C22	1.510107
C21	H35	1.096377
C21	H36	1.096188
C22	H38	1.089025
C22	H39	1.089239
C22	H37	1.089600

Total SCF energy

	Value	Units
Total Energy	-2218.01722965	Eh
Nuclear Repulsion	2314.13314113	Eh
Electronic Energy	-4532.15037078	Eh
One Electron Energy	-7649.97695889	Eh
Two Electron Energy	3117.82658811	Eh
Potential Energy	-4430.12540983	Eh
Kinetic Energy	2212.10818017	Eh
Virial Ratio	2.00267123
Dispersion correction	-0.020072604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.74976	-9.59299	0.15677
y	14.01552	-13.80003	0.21549
z	-8.58779	7.74093	-0.84686
μ [Debye]			2.25660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01722965	Eh
Final Single Point Energy	-2218.03730226
Nuclear Repulsion	2314.13314113	Eh
Dispersion correction	-0.020072604	Eh

Report data

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