flupyrsulfuron_CONF9_water

Title:	flupyrsulfuron_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426315
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_CONF9_water
S	-1.962757	1.327521	0.200873
F	0.907440	-3.165406	-1.977726
F	1.675326	-1.852698	-0.454797
F	0.995624	-3.827917	0.065465
O	-2.018295	2.059025	-1.047580
O	-2.918159	1.584181	1.255751
O	-4.619022	0.455838	-0.753364
O	-5.375134	-1.144808	0.621380
O	-0.654904	0.321135	2.649547
O	5.815925	0.569567	0.681251
O	2.723219	2.627095	-2.101576
N	-0.768883	-0.948750	-0.313071
N	-0.423042	1.571470	0.758366
N	1.428968	0.757652	1.908732
N	3.617567	0.659976	1.301253
N	2.054417	1.719262	-0.112854
C	-1.967012	-0.448891	-0.138923
C	-3.132039	-1.203915	-0.148046
C	-0.645511	-2.249736	-0.486513
C	-2.985557	-2.576573	-0.297117
C	-1.724597	-3.116901	-0.471465
C	-4.501093	-0.631876	-0.027746
C	0.751352	-2.769740	-0.711008
C	0.063663	0.842408	1.824583
C	2.403094	1.060356	0.978177
C	4.573660	0.941933	0.426509
C	3.021613	1.985692	-0.985512
C	4.336556	1.615326	-0.765819
C	-5.851867	1.180933	-0.676582
C	6.093682	-0.142523	1.885297
C	1.367994	3.001347	-2.342544
H	-3.853580	-3.221035	-0.292119
H	-1.602065	-4.183760	-0.591413
H	1.759479	0.250593	2.719277
H	5.123211	1.833955	-1.472649
H	-6.048551	1.510604	0.342058
H	-5.726767	2.044629	-1.320773
H	-6.682907	0.576550	-1.035282
H	5.554952	-1.088427	1.926705
H	5.854336	0.448873	2.768070
H	7.161573	-0.340498	1.867215
H	0.717370	2.129475	-2.414482
H	0.995377	3.682296	-1.577467
H	1.371550	3.515062	-3.299447
H	0.283773	1.850003	0.057831

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	1.808624
S1	N13	1.655606
S1	O5	1.448039
S1	O6	1.446179
F2	C23	1.336222
F3	C23	1.326777
F4	C23	1.335035
O7	C29	1.432329
O7	C22	1.312841
O8	C22	1.203500
O9	C24	1.211870
O10	C30	1.426165
O10	C26	1.321655
O11	C31	1.426452
O11	C27	1.321376
N12	C19	1.318282
N12	C17	1.309847
N13	C24	1.380301
N13	H45	1.033401
N14	C25	1.380755
N14	C24	1.370519
N14	H34	1.011598
N15	C26	1.326194
N15	C25	1.318949
N16	C27	1.329656
N16	C25	1.321394
C17	C18	1.388320
C18	C22	1.488627
C18	C20	1.388477
C19	C23	1.507325
C19	C21	1.384423
C20	C21	1.382885
C20	H32	1.081120
C21	H33	1.080551
C26	C28	1.389720
C27	C28	1.383659
C28	H35	1.079923
C29	H36	1.088575
C29	H38	1.088380
C29	H37	1.084713
C30	H39	1.089348
C30	H40	1.089185
C30	H41	1.086238
C31	H42	1.090251
C31	H43	1.089898
C31	H44	1.086084

Solvation input


CPCM Dielectric	-0.05220099Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2078.34486698	Eh
Nuclear Repulsion	3656.33900073	Eh
Electronic Energy	-5734.68386771	Eh
One Electron Energy	-10132.02141906	Eh
Two Electron Energy	4397.33755135	Eh
Potential Energy	-4149.57243770	Eh
Kinetic Energy	2071.22757072	Eh
Virial Ratio	2.00343627
Dispersion correction	-0.026094785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23571	0.44348	1.67920
y	16.50941	-17.68571	-1.17630
z	-0.09591	-1.51660	-1.61251
μ [Debye]			6.62994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.34486698	Eh
Final Single Point Energy	-2078.37096177
CPCM Dielectric	-0.05220099	Eh
Nuclear Repulsion	3656.33900073	Eh
Dispersion correction	-0.026094785	Eh

Report data

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