fenoxasulfone_CONF47_gas

Title:	fenoxasulfone_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367835
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_CONF47_gas
Cl	0.543818	-3.265024	1.515028
Cl	-2.710548	0.864862	-1.769598
S	2.731362	-0.366914	0.362227
O	1.822785	2.724235	-1.720666
O	4.136322	-0.574770	0.075434
O	2.218150	-0.427539	1.718632
O	-3.721110	-0.765425	0.357674
N	2.256671	1.479442	-1.479065
C	1.431028	3.389553	-0.475213
C	1.750044	2.351378	0.617443
C	2.232668	1.233577	-0.237816
C	-0.053465	3.689154	-0.570907
C	2.266629	4.649518	-0.353616
C	1.773243	-1.490474	-0.691794
C	0.314945	-1.373582	-0.412760
C	-0.321291	-2.095710	0.589538
C	-0.460536	-0.468547	-1.136218
C	-1.797226	-0.279107	-0.863638
C	-1.669116	-1.925484	0.869217
C	-2.426506	-1.006533	0.152586
C	-4.414725	-1.493567	1.355655
C	-5.854084	-1.038344	1.348124
H	2.517754	2.686684	1.318579
H	0.878389	2.061038	1.206758
H	-0.640250	2.778679	-0.696836
H	-0.395091	4.183282	0.339561
H	-0.269013	4.348926	-1.411474
H	2.013333	5.182055	0.563884
H	3.331610	4.417506	-0.325621
H	2.086362	5.323186	-1.191411
H	2.175841	-2.481279	-0.474653
H	2.027212	-1.237013	-1.721242
H	-0.004811	0.100192	-1.935896
H	-2.112182	-2.515428	1.658341
H	-3.961375	-1.316141	2.337765
H	-4.352613	-2.568599	1.150829
H	-6.416010	-1.588334	2.102300
H	-6.320084	-1.220788	0.380680
H	-5.935236	0.023838	1.574740

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	1.724019
Cl2	C18	1.721507
S3	C11	1.780539
S3	O5	1.448919
S3	O6	1.451515
S3	C14	1.814205
O4	N8	1.340201
O4	C9	1.465358
O7	C20	1.332739
O7	C21	1.416778
N8	C11	1.265593
C9	C13	1.516749
C9	C10	1.540609
C9	C12	1.517444
C10	H24	1.091500
C10	H23	1.092429
C10	C11	1.487909
C12	H25	1.090477
C12	H26	1.090790
C12	H27	1.090098
C13	H29	1.090320
C13	H30	1.090057
C13	H28	1.090670
C14	H32	1.090186
C14	C15	1.489348
C14	H31	1.091297
C15	C16	1.389556
C15	C17	1.394220
C16	C19	1.387022
C17	H33	1.081959
C17	C18	1.377290
C18	C20	1.399233
C19	C20	1.389846
C19	H34	1.080305
C21	C22	1.509649
C21	H35	1.096151
C21	H36	1.096132
C22	H37	1.089510
C22	H38	1.089215
C22	H39	1.089115

Total SCF energy

	Value	Units
Total Energy	-2218.01560768	Eh
Nuclear Repulsion	2428.31161620	Eh
Electronic Energy	-4646.32722388	Eh
One Electron Energy	-7877.79277967	Eh
Two Electron Energy	3231.46555579	Eh
Potential Energy	-4430.11632742	Eh
Kinetic Energy	2212.10071974	Eh
Virial Ratio	2.00267388
Dispersion correction	-0.023047517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.92968	9.90352	-2.02616
y	20.04550	-19.46935	0.57615
z	5.05054	-4.57018	0.48036
μ [Debye]			5.49170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01560768	Eh
Final Single Point Energy	-2218.03865519
Nuclear Repulsion	2428.3116162	Eh
Dispersion correction	-0.023047517	Eh

Report data

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