prosulfuron_CONF412_gas

Title:	prosulfuron_CONF412_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427181
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF412_gas
S	1.136672	1.878808	-1.358237
F	0.291158	-3.105971	1.869690
F	1.624040	-3.725397	0.294005
F	-0.131850	-2.569767	-0.171764
O	0.955714	3.300572	-1.512268
O	1.096087	1.007132	-2.515775
O	0.249786	2.598193	1.430162
O	-3.269988	-1.402814	-1.938892
N	-0.070737	1.249047	-0.378083
N	-1.573515	1.264553	1.397651
N	-3.542507	0.159496	1.686831
N	-2.356923	-0.082007	-0.329541
N	-4.396527	-1.210153	-0.028011
C	3.085705	0.315441	-0.115516
C	2.341136	-0.969136	-0.375024
C	2.621999	1.598258	-0.422117
C	1.646802	-1.443066	0.904792
C	4.308964	0.228929	0.543106
C	3.336832	2.735792	-0.068645
C	0.858881	-2.714049	0.723524
C	5.036988	1.354188	0.889764
C	4.547051	2.614007	0.589383
C	-0.405445	1.782985	0.838439
C	-2.518236	0.414727	0.890951
C	-4.453587	-0.665555	1.176872
C	-3.330107	-0.883337	-0.739232
C	-5.615206	-1.017329	2.041201
C	-2.164508	-1.085672	-2.776343
H	1.629548	-0.865404	-1.189066
H	3.062639	-1.721926	-0.697971
H	2.383653	-1.611396	1.693336
H	0.968525	-0.673749	1.275709
H	4.700168	-0.752623	0.784528
H	2.944065	3.713726	-0.304796
H	5.986811	1.244521	1.395953
H	5.101647	3.500770	0.862911
H	-0.737540	0.606548	-0.820069
H	-1.785141	1.626981	2.316342
H	-5.899065	-0.176654	2.670082
H	-6.459614	-1.342830	1.439969
H	-5.336698	-1.840226	2.702709
H	-2.088757	-0.013888	-2.962797
H	-2.352921	-1.599246	-3.714341
H	-1.224878	-1.442138	-2.355630

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	C16	1.777983
S1	N9	1.677837
S1	O6	1.449607
S1	O5	1.441487
F2	C20	1.337763
F3	C20	1.338947
F4	C20	1.343096
O7	C23	1.201677
O8	C28	1.422670
O8	C26	1.308684
N9	C23	1.370053
N9	H37	1.026052
N10	C23	1.394947
N10	C24	1.368008
N10	H38	1.010016
N11	C25	1.330727
N11	C24	1.322006
N12	C24	1.327542
N12	C26	1.325543
N13	C25	1.323475
N13	C26	1.322836
C14	C15	1.507271
C14	C16	1.398087
C14	C18	1.391988
C15	C17	1.531221
C15	H30	1.091583
C15	H29	1.086178
C16	C19	1.389213
C17	C20	1.506345
C17	H31	1.092285
C17	H32	1.090636
C18	C21	1.384340
C18	H33	1.083868
C19	C22	1.382918
C19	H34	1.079994
C21	C22	1.384706
C21	H35	1.081859
C22	H36	1.081084
C25	C27	1.490023
C27	H41	1.091934
C27	H39	1.087567
C27	H40	1.086488
C28	H42	1.090516
C28	H44	1.089482
C28	H43	1.085863

Total SCF energy

	Value	Units
Total Energy	-1853.85731561	Eh
Nuclear Repulsion	3117.02083172	Eh
Electronic Energy	-4970.87814733	Eh
One Electron Energy	-8745.00500421	Eh
Two Electron Energy	3774.12685688	Eh
Potential Energy	-3701.29790673	Eh
Kinetic Energy	1847.44059112	Eh
Virial Ratio	2.00347330
Dispersion correction	-0.026435150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.93247	1.43709	0.50463
y	7.04484	-7.61858	-0.57374
z	0.84001	0.08327	0.92328
μ [Debye]			3.04620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85731561	Eh
Final Single Point Energy	-1853.88375076
Nuclear Repulsion	3117.02083172	Eh
Dispersion correction	-0.026435150	Eh

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