flumetsulam_CONF21_gas

Title:	flumetsulam_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430323
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_CONF21_gas
S	-0.769926	-1.984439	0.897169
F	-4.023797	-1.183717	-0.099872
F	-0.572614	1.687907	1.193067
O	-0.508448	-2.821524	2.038643
O	-1.289692	-2.457503	-0.356081
N	2.603218	-0.323395	0.770892
N	-1.785001	-0.783330	1.442123
N	1.733563	-1.118304	1.389369
N	0.878918	-0.381907	-0.577192
N	2.770122	0.951214	-1.222157
C	0.736062	-1.110517	0.530752
C	2.082795	0.131108	-0.425423
C	-2.260397	0.201377	0.559202
C	3.838549	0.023281	1.187900
C	3.965384	1.309332	-0.837032
C	4.547187	0.852235	0.383457
C	-3.390112	-0.028577	-0.219428
C	-1.645099	1.442174	0.433944
C	-3.876611	0.921661	-1.096051
C	-2.112657	2.421481	-0.414591
C	4.743453	2.232720	-1.717220
C	-3.231299	2.143786	-1.185399
H	-1.598676	-0.507390	2.397479
H	4.175370	-0.383865	2.129616
H	5.541885	1.161693	0.668070
H	-4.752771	0.703106	-1.690024
H	-1.603677	3.372737	-0.476908
H	5.673401	1.765115	-2.044668
H	5.013928	3.144097	-1.181566
H	4.160506	2.501188	-2.593750
H	-3.607088	2.894714	-1.866232

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	1.439460
S1	N7	1.664336
S1	O5	1.436865
S1	C11	1.779326
F2	C17	1.322951
F3	C18	1.336741
N6	C14	1.349119
N6	N8	1.330674
N6	C12	1.381515
N7	C13	1.405418
N7	H23	1.011714
N8	C11	1.316166
N9	C12	1.317398
N9	C11	1.333724
N10	C15	1.305841
N10	C12	1.334083
C13	C17	1.391186
C13	C18	1.390632
C14	C16	1.355161
C14	H24	1.079836
C15	C16	1.427244
C15	C21	1.494245
C16	H25	1.079904
C17	C19	1.381340
C18	C20	1.377557
C19	H26	1.080845
C19	C22	1.384919
C20	H27	1.080663
C20	C22	1.386586
C21	H28	1.091183
C21	H30	1.086373
C21	H29	1.091187
C22	H31	1.081038

Total SCF energy

	Value	Units
Total Energy	-1484.85414311	Eh
Nuclear Repulsion	2040.67575624	Eh
Electronic Energy	-3525.52989935	Eh
One Electron Energy	-6092.35977206	Eh
Two Electron Energy	2566.82987271	Eh
Potential Energy	-2964.75617772	Eh
Kinetic Energy	1479.90203461	Eh
Virial Ratio	2.00334624
Dispersion correction	-0.015119005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.48774	-14.38380	2.10394
y	13.66231	-10.94925	2.71306
z	-6.66366	6.85496	0.19130
μ [Debye]			8.74019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1484.85414311	Eh
Final Single Point Energy	-1484.86926211
Nuclear Repulsion	2040.67575624	Eh
Dispersion correction	-0.015119005	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License