flupyrsulfuron_CONF7_gas

Title:	flupyrsulfuron_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426368
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H14F3N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupyrsulfuron_CONF7_gas
S	-1.894232	1.302726	0.326478
F	0.540851	-4.175936	-1.001159
F	0.934819	-2.411698	-2.173172
F	1.417820	-2.437089	-0.077263
O	-1.916909	2.122478	-0.863732
O	-2.786262	1.525523	1.434053
O	-4.616826	0.681231	-0.522812
O	-5.475028	-1.023489	0.658723
O	-0.489802	-0.138608	2.538550
O	2.781610	2.846619	-1.906401
O	5.967541	0.677066	0.683798
N	-0.884657	-1.011277	-0.421044
N	-0.315914	1.371859	0.834178
N	1.571186	0.462898	1.843939
N	2.154393	1.681542	-0.047425
N	3.766311	0.570617	1.268249
C	-2.032387	-0.444710	-0.150329
C	-3.243338	-1.132562	-0.137753
C	-0.846979	-2.308929	-0.661048
C	-3.186848	-2.500687	-0.351673
C	-1.972095	-3.111859	-0.617368
C	-4.574551	-0.493883	0.073424
C	0.527319	-2.841489	-0.979147
C	0.186021	0.515813	1.790427
C	2.529304	0.930509	0.975430
C	3.111185	2.104065	-0.866831
C	4.710187	1.004353	0.446685
C	4.445972	1.793023	-0.667860
C	-5.746098	1.510777	-0.268991
C	1.411655	3.160813	-2.117669
C	6.254980	-0.132546	1.812991
H	-4.098045	-3.082485	-0.311649
H	-1.917078	-4.177592	-0.782561
H	1.925057	-0.141774	2.570069
H	5.224589	2.136879	-1.330940
H	-6.662546	1.057165	-0.644826
H	-5.850064	1.707095	0.797251
H	-5.550911	2.440562	-0.793655
H	1.383976	3.753517	-3.027624
H	0.997876	3.748381	-1.297030
H	0.801391	2.267369	-2.254734
H	5.756770	-1.100504	1.754356
H	7.331927	-0.277288	1.802609
H	5.962266	0.353334	2.744129
H	0.364833	1.738468	0.156936

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	C17	1.816580
S1	N13	1.659405
S1	O5	1.445374
S1	O6	1.439472
F2	C23	1.334697
F3	C23	1.332844
F4	C23	1.330386
O7	C29	1.424018
O7	C22	1.318400
O8	C22	1.197462
O9	C24	1.201953
O10	C30	1.421312
O10	C26	1.319360
O11	C31	1.418862
O11	C27	1.320711
N12	C19	1.320198
N12	C17	1.308269
N13	C24	1.378102
N13	H45	1.027850
N14	C24	1.387208
N14	C25	1.375121
N14	H34	1.009018
N15	C26	1.328685
N15	C25	1.323194
N16	C27	1.324385
N16	C25	1.321155
C17	C18	1.392731
C18	C22	1.491521
C18	C20	1.385900
C19	C23	1.507814
C19	C21	1.382928
C20	C21	1.385550
C20	H32	1.081837
C21	H33	1.079862
C26	C28	1.384916
C27	C28	1.390691
C28	H35	1.078961
C29	H36	1.089446
C29	H37	1.089138
C29	H38	1.085297
C30	H40	1.090824
C30	H41	1.090620
C30	H39	1.086316
C31	H44	1.090311
C31	H42	1.090227
C31	H43	1.086680

Total SCF energy

	Value	Units
Total Energy	-2078.32236829	Eh
Nuclear Repulsion	3638.11186266	Eh
Electronic Energy	-5716.43423095	Eh
One Electron Energy	-10094.85508444	Eh
Two Electron Energy	4378.42085350	Eh
Potential Energy	-4149.61247885	Eh
Kinetic Energy	2071.29011056	Eh
Virial Ratio	2.00339511
Dispersion correction	-0.025676216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.57693	-1.60741	0.96952
y	18.04879	-18.46979	-0.42100
z	2.28222	-3.19758	-0.91536
μ [Debye]			3.55406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.32236829	Eh
Final Single Point Energy	-2078.34804451
Nuclear Repulsion	3638.11186266	Eh
Dispersion correction	-0.025676216	Eh

Report data

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