fenoxasulfone_CONF88_gas

Title:	fenoxasulfone_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367817
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_CONF88_gas
Cl	-0.408175	1.419834	2.096623
Cl	-1.875636	-3.910977	-0.706018
S	2.645752	-0.358059	0.047888
O	0.385382	2.182121	-1.695838
O	2.530101	-1.422401	-0.928379
O	3.938075	0.088894	0.540973
O	-3.667143	-1.751242	-0.170457
N	0.841661	0.973250	-1.348312
C	1.287617	3.231179	-1.217885
C	2.218012	2.491830	-0.241646
C	1.839000	1.090285	-0.573611
C	0.438362	4.302219	-0.564410
C	2.048505	3.751740	-2.425080
C	1.641699	-0.818239	1.488844
C	0.216001	-1.038910	1.122800
C	-0.773064	-0.084626	1.313789
C	-0.160962	-2.222611	0.490660
C	-1.454784	-2.438315	0.072739
C	-2.079139	-0.279121	0.897214
C	-2.439190	-1.460261	0.259971
C	-4.649950	-0.732815	-0.260509
C	-4.391727	0.229025	-1.403477
H	3.273330	2.692912	-0.426133
H	2.017108	2.723205	0.807272
H	-0.130204	3.896026	0.271791
H	1.071773	5.105768	-0.187442
H	-0.262452	4.737940	-1.277002
H	2.737734	4.541664	-2.123980
H	2.632301	2.959613	-2.896125
H	1.369302	4.162372	-3.172292
H	1.783859	-0.044711	2.241835
H	2.118942	-1.731813	1.852603
H	0.581997	-2.986386	0.306415
H	-2.802401	0.503404	1.074385
H	-4.754110	-0.203878	0.692910
H	-5.583737	-1.269162	-0.423272
H	-5.204558	0.953279	-1.462316
H	-4.346120	-0.302818	-2.352633
H	-3.461225	0.783906	-1.286054

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	1.734754
Cl2	C18	1.718229
S3	O5	1.448895
S3	C11	1.770540
S3	O6	1.453616
S3	C14	1.815556
O4	N8	1.338034
O4	C9	1.463895
O7	C20	1.333344
O7	C21	1.418172
N8	C11	1.268284
C9	C10	1.537958
C9	C12	1.515055
C9	C13	1.518965
C10	H24	1.092761
C10	H23	1.090030
C10	C11	1.489355
C12	H26	1.090415
C12	H25	1.089721
C12	H27	1.090312
C13	H29	1.090947
C13	H30	1.090074
C13	H28	1.090723
C14	H32	1.093023
C14	H31	1.088830
C14	C15	1.488388
C15	C17	1.393862
C15	C16	1.387582
C16	C19	1.384628
C17	C18	1.376649
C17	H33	1.081336
C18	C20	1.400250
C19	H34	1.080205
C19	C20	1.389535
C21	H36	1.089090
C21	C22	1.515979
C21	H35	1.095277
C22	H39	1.089732
C22	H37	1.090275
C22	H38	1.088960

Total SCF energy

	Value	Units
Total Energy	-2218.01275354	Eh
Nuclear Repulsion	2461.86997917	Eh
Electronic Energy	-4679.88273272	Eh
One Electron Energy	-7945.09330864	Eh
Two Electron Energy	3265.21057593	Eh
Potential Energy	-4430.11744859	Eh
Kinetic Energy	2212.10469504	Eh
Virial Ratio	2.00267079
Dispersion correction	-0.024027726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.72530	3.38527	-1.34003
y	28.28399	-26.29421	1.98977
z	-8.84281	9.55063	0.70783
μ [Debye]			6.35750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01275354	Eh
Final Single Point Energy	-2218.03678127
Nuclear Repulsion	2461.86997917	Eh
Dispersion correction	-0.024027726	Eh

Report data

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