flumetsulam_CONF16_gas

Title:	flumetsulam_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430324
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_CONF16_gas
S	-0.908295	-2.005188	0.068975
F	-0.524926	1.320981	1.627714
F	-4.094562	-0.763881	-0.547875
O	-0.749004	-3.229410	0.808022
O	-1.420278	-1.922331	-1.270911
N	2.584032	-0.710578	0.606898
N	-1.853661	-1.020641	1.019753
N	1.626186	-1.591513	0.884752
N	0.927663	-0.131465	-0.702355
N	2.948479	1.163113	-0.801477
C	0.674642	-1.189965	0.068481
C	2.159306	0.182848	-0.357676
C	-2.279473	0.229094	0.540669
C	3.821962	-0.648261	1.140010
C	4.149308	1.249990	-0.295524
C	4.632197	0.342437	0.694826
C	-1.607456	1.406237	0.848886
C	-3.414640	0.333739	-0.256881
C	-2.030698	2.640879	0.407974
C	-3.858728	1.552114	-0.732523
C	5.042587	2.346100	-0.779350
C	-3.160953	2.699696	-0.392767
H	-1.654985	-1.103382	2.008047
H	4.080018	-1.390691	1.880554
H	5.633183	0.439092	1.088432
H	-1.479857	3.530873	0.676971
H	-4.742711	1.594161	-1.353086
H	5.311643	3.015449	0.039575
H	4.546627	2.924268	-1.553845
H	5.972401	1.942006	-1.182158
H	-3.504762	3.657867	-0.756463

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	O5	1.436762
S1	O4	1.438848
S1	N7	1.663439
S1	C11	1.780528
F2	C17	1.336306
F3	C18	1.323534
N6	C14	1.349282
N6	N8	1.330683
N6	C12	1.381668
N7	C13	1.404519
N7	H23	1.011456
N8	C11	1.316425
N9	C12	1.317020
N9	C11	1.333653
N10	C15	1.305958
N10	C12	1.334419
C13	C18	1.391273
C13	C17	1.390061
C14	C16	1.355047
C14	H24	1.079908
C15	C16	1.427455
C15	C21	1.494487
C16	H25	1.079926
C17	C19	1.377635
C18	C20	1.381263
C19	C22	1.386406
C19	H26	1.080682
C20	C22	1.385377
C20	H27	1.080876
C21	H28	1.091356
C21	H29	1.086323
C21	H30	1.090917
C22	H31	1.081005

Total SCF energy

	Value	Units
Total Energy	-1484.85418531	Eh
Nuclear Repulsion	2035.49333304	Eh
Electronic Energy	-3520.34751835	Eh
One Electron Energy	-6082.01507163	Eh
Two Electron Energy	2561.66755328	Eh
Potential Energy	-2964.75782612	Eh
Kinetic Energy	1479.90364081	Eh
Virial Ratio	2.00334518
Dispersion correction	-0.014970371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.60341	-15.35275	2.25066
y	13.55887	-11.31388	2.24499
z	-1.04103	2.25369	1.21266
μ [Debye]			8.64809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1484.85418531	Eh
Final Single Point Energy	-1484.86915568
Nuclear Repulsion	2035.49333304	Eh
Dispersion correction	-0.014970371	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License