fenoxasulfone_CONF137_gas

Title:	fenoxasulfone_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367850
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_CONF137_gas
Cl	-0.980942	-0.967276	-2.665592
Cl	-2.890846	-1.251575	3.228191
S	1.520241	0.546201	-0.055548
O	3.038278	3.794092	-1.415047
O	1.885000	-0.602669	-0.861188
O	1.624854	0.492118	1.392809
O	-3.531921	-3.123593	1.158989
N	2.063305	2.909008	-1.139825
C	4.346919	3.250515	-1.055602
C	4.016335	1.924981	-0.342100
C	2.546942	1.888752	-0.572148
C	5.026668	4.257233	-0.147553
C	5.116588	3.025234	-2.345255
C	-0.152986	1.078430	-0.491863
C	-1.076596	-0.033648	-0.119888
C	-1.479850	-1.015971	-1.014186
C	-1.524240	-0.139214	1.196270
C	-2.348434	-1.164843	1.599119
C	-2.309133	-2.057664	-0.624481
C	-2.747371	-2.152790	0.690665
C	-3.921709	-4.176886	0.296516
C	-4.754231	-5.148685	1.097185
H	4.521482	1.063511	-0.782454
H	4.247869	1.933838	0.725629
H	4.444900	4.429305	0.758172
H	6.010877	3.892260	0.147864
H	5.162687	5.214005	-0.651882
H	4.599316	2.319772	-2.996594
H	5.249199	3.958784	-2.892128
H	6.105161	2.618782	-2.128596
H	-0.167613	1.312781	-1.554807
H	-0.357911	1.989123	0.069966
H	-1.216502	0.600685	1.922359
H	-2.597213	-2.792953	-1.361388
H	-3.036409	-4.677601	-0.112044
H	-4.499365	-3.782487	-0.547659
H	-5.650479	-4.671286	1.490788
H	-4.187271	-5.558297	1.931985
H	-5.064025	-5.976577	0.460203

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	1.725811
Cl2	C18	1.719188
S3	C14	1.809234
S3	O6	1.453137
S3	C11	1.767324
S3	O5	1.449830
O4	C9	1.461923
O4	N8	1.345248
O7	C20	1.333156
O7	C21	1.416058
N8	C11	1.263758
C9	C12	1.516606
C9	C13	1.518666
C9	C10	1.541237
C10	H24	1.092580
C10	H23	1.091428
C10	C11	1.487733
C12	H27	1.090074
C12	H25	1.090138
C12	H26	1.090479
C13	H30	1.090606
C13	H29	1.090033
C13	H28	1.090637
C14	H31	1.088570
C14	H32	1.089499
C14	C15	1.492695
C15	C16	1.388287
C15	C17	1.394203
C16	C19	1.387337
C17	H33	1.081369
C17	C18	1.376044
C18	C20	1.400171
C19	C20	1.389500
C19	H34	1.080126
C21	H35	1.096081
C21	H36	1.096298
C21	C22	1.509489
C22	H39	1.089552
C22	H38	1.089090
C22	H37	1.089079

Total SCF energy

	Value	Units
Total Energy	-2218.01690218	Eh
Nuclear Repulsion	2315.61362695	Eh
Electronic Energy	-4533.63052913	Eh
One Electron Energy	-7652.98000478	Eh
Two Electron Energy	3119.34947566	Eh
Potential Energy	-4430.12693829	Eh
Kinetic Energy	2212.11003611	Eh
Virial Ratio	2.00267024
Dispersion correction	-0.020071474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.52888	-17.16909	0.35979
y	5.29424	-5.17205	0.12219
z	-5.17326	4.57313	-0.60013
μ [Debye]			1.80546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01690218	Eh
Final Single Point Energy	-2218.03697365
Nuclear Repulsion	2315.61362695	Eh
Dispersion correction	-0.020071474	Eh

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