topramezone_CONF3_gas

Title:	topramezone_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376027
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H17N3O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
topramezone_CONF3_gas
S	3.279963	-1.723651	-0.283794
O	4.078536	2.228493	1.450473
O	3.172956	-3.045954	-0.878954
O	4.220263	-0.753749	-0.825054
O	-2.504361	1.559817	-1.325425
O	-5.179366	1.326334	-0.887011
N	3.061595	1.326854	1.419797
N	-5.492343	-0.449115	0.570165
N	-4.777147	-1.382854	1.246649
C	1.433658	0.356006	-0.047846
C	1.636298	-1.000513	-0.306829
C	0.143235	0.892097	-0.119824
C	2.570707	1.250233	0.253957
C	-0.915224	0.039335	-0.458377
C	3.210169	2.179673	-0.733595
C	0.584397	-1.837477	-0.633200
C	-0.692049	-1.309476	-0.701999
C	4.389366	2.646930	0.111205
C	-0.090359	2.346460	0.179521
C	-2.300345	0.566269	-0.631993
C	-3.394969	-0.102227	0.009500
C	3.618339	-1.939417	1.454916
C	-4.709500	0.334811	-0.165194
C	-3.532352	-1.182819	0.918209
C	-6.919537	-0.351158	0.739934
H	3.509902	1.659550	-1.641518
H	2.522326	2.982139	-1.015265
H	0.760702	-2.882263	-0.847376
H	-1.518902	-1.950916	-0.979161
H	5.319752	2.168320	-0.202779
H	4.527940	3.727886	0.115191
H	-1.024491	2.502701	0.715463
H	0.703968	2.755659	0.799394
H	-0.150424	2.933026	-0.737326
H	2.891356	-2.629624	1.876701
H	4.617856	-2.367787	1.527035
H	3.581173	-0.979730	1.964617
H	-2.756127	-1.803113	1.339671
H	-7.259956	-1.271431	1.203283
H	-7.411774	-0.231272	-0.222796
H	-7.184815	0.490162	1.379349
H	-4.396784	1.748455	-1.298702

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O3	1.454012
S1	O4	1.455279
S1	C11	1.795855
S1	C22	1.784423
O2	C18	1.437130
O2	N7	1.359435
O5	C20	1.228661
O6	C23	1.313359
O6	H42	0.979852
N7	C13	1.267290
N8	C25	1.440590
N8	N9	1.356836
N8	C23	1.329713
N9	C24	1.302844
C10	C13	1.477703
C10	C11	1.395808
C10	C12	1.399202
C11	C16	1.383301
C12	C14	1.400770
C12	C19	1.503112
C13	C15	1.499343
C14	C20	1.492100
C14	C17	1.388686
C15	C18	1.523982
C15	H26	1.088436
C15	H27	1.093809
C16	H28	1.080987
C16	C17	1.383052
C17	H29	1.082566
C18	H31	1.089809
C18	H30	1.092370
C19	H32	1.088231
C19	H34	1.090081
C19	H33	1.087493
C20	C21	1.434086
C21	C24	1.418557
C21	C23	1.396249
C22	H36	1.089833
C22	H37	1.087279
C22	H35	1.087563
C24	H38	1.079315
C25	H39	1.085117
C25	H40	1.087897
C25	H41	1.089515

Total SCF energy

	Value	Units
Total Energy	-1558.55186573	Eh
Nuclear Repulsion	2409.48579480	Eh
Electronic Energy	-3968.03766053	Eh
One Electron Energy	-6921.40583684	Eh
Two Electron Energy	2953.36817632	Eh
Potential Energy	-3111.56016262	Eh
Kinetic Energy	1553.00829689	Eh
Virial Ratio	2.00356957
Dispersion correction	-0.022996805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.22559	1.63631	-1.58928
y	6.48127	-5.83579	0.64548
z	3.75434	-3.50089	0.25345
μ [Debye]			4.40743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.55186573	Eh
Final Single Point Energy	-1558.57486254
Nuclear Repulsion	2409.4857948	Eh
Dispersion correction	-0.022996805	Eh

Report data

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