flumetsulam_CONF11_gas

Title:	flumetsulam_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430327
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H9F2N5O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
flumetsulam_CONF11_gas
S	-0.823555	-1.811228	-0.451149
F	-0.552170	1.856008	-0.750419
F	-4.136260	-0.976597	0.209271
O	-1.388251	-2.148412	0.828124
O	-0.587203	-2.755130	-1.509421
N	2.237064	-0.050209	0.859274
N	-1.766151	-0.606758	-1.112087
N	1.072167	-0.652476	1.089116
N	1.539888	-0.643381	-1.128749
N	3.646744	0.496867	-0.969219
C	0.718796	-0.982916	-0.134034
C	2.523959	-0.043426	-0.492443
C	-2.301777	0.385411	-0.275504
C	3.078510	0.485524	1.768169
C	4.478820	1.020504	-0.109584
C	4.222667	1.035994	1.294710
C	-1.685514	1.616993	-0.086278
C	-3.495812	0.164084	0.403917
C	-2.207641	2.592563	0.735969
C	-4.037776	1.107806	1.254367
C	5.744457	1.621454	-0.628857
C	-3.385318	2.319223	1.414247
H	-1.473821	-0.335647	-2.042964
H	2.782958	0.436104	2.805641
H	4.932951	1.477758	1.977793
H	-1.697895	3.539378	0.844289
H	-4.961727	0.893356	1.772405
H	6.614923	1.152330	-0.167890
H	5.792729	2.686353	-0.395505
H	5.808415	1.496791	-1.705942
H	-3.804828	3.066367	2.073235

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	O4	1.438442
S1	O5	1.437621
S1	N7	1.666156
S1	C11	1.779188
F2	C17	1.335170
F3	C18	1.322578
N6	N8	1.331367
N6	C14	1.349493
N6	C12	1.381844
N7	C13	1.403982
N7	H23	1.012665
N8	C11	1.315355
N9	C12	1.316521
N9	C11	1.333767
N10	C15	1.305955
N10	C12	1.334121
C13	C17	1.390101
C13	C18	1.391516
C14	H24	1.079880
C14	C16	1.355093
C15	C16	1.427549
C15	C21	1.494196
C16	H25	1.079936
C17	C19	1.378566
C18	C20	1.381159
C19	H26	1.080756
C19	C22	1.386254
C20	H27	1.080758
C20	C22	1.385205
C21	H28	1.090999
C21	H29	1.091235
C21	H30	1.086160
C22	H31	1.080962

Total SCF energy

	Value	Units
Total Energy	-1484.85469952	Eh
Nuclear Repulsion	2031.29598770	Eh
Electronic Energy	-3516.15068722	Eh
One Electron Energy	-6073.36796506	Eh
Two Electron Energy	2557.21727784	Eh
Potential Energy	-2964.76089875	Eh
Kinetic Energy	1479.90619923	Eh
Virial Ratio	2.00334379
Dispersion correction	-0.014903171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.39904	-15.77964	1.61940
y	12.46875	-9.57699	2.89176
z	5.06111	-3.59809	1.46302
μ [Debye]			9.20859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1484.85469952	Eh
Final Single Point Energy	-1484.86960269
Nuclear Repulsion	2031.2959877	Eh
Dispersion correction	-0.014903171	Eh

Report data

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