flazasulfuron_CONF133_gas

Title:	flazasulfuron_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428986
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H12F3N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flazasulfuron_CONF133_gas
S	-1.129275	-0.097846	1.386054
F	-5.500676	0.998409	0.976871
F	-3.818966	0.647487	2.260185
F	-3.797581	2.301598	0.877077
O	-1.502186	-1.018065	2.422943
O	-1.023810	1.328725	1.604318
O	0.167359	-2.796811	0.701231
O	6.062711	-0.730197	-1.921596
O	3.200547	2.610672	-0.436791
N	0.338225	-0.509363	0.746442
N	-1.735840	-1.033348	-0.999277
N	2.040037	-1.835551	-0.103332
N	4.047267	-1.285494	-1.012398
N	2.592172	0.417084	-0.269335
C	-2.257738	-0.339075	-0.016514
C	-3.562942	0.158727	-0.034119
C	-4.323903	-0.131321	-1.158280
C	-4.163858	1.031297	1.038881
C	-3.780689	-0.880288	-2.187106
C	0.773179	-1.787749	0.476356
C	-2.472161	-1.307466	-2.063642
C	2.921273	-0.849650	-0.472747
C	4.919501	-0.357669	-1.374641
C	3.481002	1.336223	-0.631685
C	4.696208	1.004831	-1.207469
C	6.311538	-2.116565	-2.092200
C	1.966514	2.957232	0.177567
H	0.948468	0.262923	0.453141
H	-5.341666	0.223767	-1.235482
H	-4.361593	-1.120904	-3.065893
H	-1.993699	-1.889811	-2.841427
H	2.361094	-2.773955	-0.287951
H	5.418982	1.750100	-1.501272
H	7.294009	-2.183174	-2.551786
H	6.318710	-2.646647	-1.139521
H	5.572659	-2.583539	-2.743918
H	1.973990	4.040429	0.259270
H	1.867729	2.524543	1.173649
H	1.110684	2.652179	-0.425910

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	C15	1.816265
S1	N10	1.652878
S1	O6	1.447020
S1	O5	1.435620
F2	C18	1.338659
F3	C18	1.325837
F4	C18	1.331917
O7	C20	1.198246
O8	C26	1.418815
O8	C23	1.320934
O9	C27	1.421400
O9	C24	1.319416
N10	C20	1.377099
N10	H28	1.027058
N11	C21	1.322944
N11	C15	1.311570
N12	C20	1.394006
N12	C22	1.372969
N12	H32	1.008843
N13	C23	1.323960
N13	C22	1.322515
N14	C24	1.328959
N14	C22	1.324500
C15	C16	1.397023
C16	C18	1.507915
C16	C17	1.388138
C17	C19	1.383660
C17	H29	1.080689
C19	C21	1.382017
C19	H30	1.080561
C21	H31	1.083052
C23	C25	1.390760
C24	C25	1.384945
C25	H33	1.078957
C26	H36	1.090295
C26	H35	1.090246
C26	H34	1.086695
C27	H39	1.090728
C27	H38	1.090485
C27	H37	1.086300

Total SCF energy

	Value	Units
Total Energy	-1850.41189841	Eh
Nuclear Repulsion	2862.16520143	Eh
Electronic Energy	-4712.57709984	Eh
One Electron Energy	-8235.22458039	Eh
Two Electron Energy	3522.64748056	Eh
Potential Energy	-3694.61341681	Eh
Kinetic Energy	1844.20151840	Eh
Virial Ratio	2.00336752
Dispersion correction	-0.019973194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.13569	-31.38135	0.75434
y	-5.01958	5.08922	0.06965
z	-17.06021	14.38257	-2.67764
μ [Debye]			7.07315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.41189841	Eh
Final Single Point Energy	-1850.4318716
Nuclear Repulsion	2862.16520143	Eh
Dispersion correction	-0.019973194	Eh

Report data

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