primisulfuron_CONF102_water

Title:	primisulfuron_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425631
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F4N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
primisulfuron_CONF102_water
S	-2.559823	0.051483	-1.605510
F	0.249946	4.376541	0.752462
F	0.264839	3.427476	-1.189093
F	5.758176	-2.024363	-0.567938
F	6.322703	-1.984357	1.517327
O	-3.058533	-0.291628	-2.918966
O	-2.796874	1.380488	-1.071102
O	-3.131693	0.972936	2.305635
O	-1.189179	0.431467	1.338916
O	-0.843663	-2.281976	-2.196097
O	1.746068	2.863744	0.383969
O	4.944336	-0.479965	0.814750
N	-0.898846	-0.094042	-1.598212
N	1.041376	-1.356257	-1.373984
N	1.372667	0.787173	-0.520451
N	2.989801	-0.909925	-0.296295
C	-3.154390	-1.151727	-0.445464
C	-3.106521	-0.905715	0.928600
C	-3.764822	-2.289361	-0.948098
C	-3.687293	-1.825179	1.789946
C	-4.318314	-3.210299	-0.071000
C	-4.280950	-2.977255	1.292749
C	-2.366926	0.245315	1.522879
C	-0.280628	-1.304047	-1.753764
C	1.818169	-0.446201	-0.698941
C	2.157264	1.606228	0.158629
C	3.750763	-0.064689	0.366451
C	3.394564	1.243899	0.647534
C	-2.516526	2.071911	2.989581
C	0.433613	3.210346	0.127560
C	5.297083	-1.809737	0.676831
H	-3.820993	-2.464206	-2.012074
H	-0.364218	0.652157	-1.143516
H	-3.660645	-1.656417	2.857869
H	-4.783753	-4.103945	-0.461730
H	-4.716406	-3.690236	1.978829
H	1.467345	-2.265375	-1.502517
H	4.024633	1.918268	1.207421
H	-3.301306	2.525433	3.586033
H	-2.132884	2.808174	2.283505
H	-1.711868	1.733787	3.640757
H	-0.288640	2.476335	0.482119
H	4.496104	-2.510165	0.904739

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	1.773959
S1	N13	1.667356
S1	O7	1.451909
S1	O6	1.446238
F2	C30	1.335757
F3	C30	1.345067
F4	C31	1.344664
F5	C31	1.337469
O8	C29	1.433164
O8	C23	1.314157
O9	C23	1.206475
O10	C24	1.212028
O11	C30	1.381455
O11	C26	1.342090
O12	C31	1.382659
O12	C27	1.340911
N13	C24	1.367663
N13	H33	1.024397
N14	C24	1.376464
N14	C25	1.373788
N14	H37	1.012159
N15	C25	1.323458
N15	C26	1.321966
N16	C25	1.322832
N16	C27	1.316328
C17	C18	1.396734
C17	C19	1.385453
C18	C23	1.491656
C18	C20	1.387309
C19	C21	1.387004
C19	H32	1.079709
C20	C22	1.388133
C20	H34	1.081504
C21	C22	1.384022
C21	H35	1.080697
C22	H36	1.081050
C26	C28	1.378848
C27	C28	1.385023
C28	H38	1.079460
C29	H40	1.089866
C29	H41	1.088959
C29	H39	1.085042
C30	H42	1.089098
C31	H43	1.088168

Solvation input


CPCM Dielectric	-0.04950657Eh
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	-2122.26182274	Eh
Nuclear Repulsion	3604.46502289	Eh
Electronic Energy	-5726.72684562	Eh
One Electron Energy	-10091.41758659	Eh
Two Electron Energy	4364.69074097	Eh
Potential Energy	-4237.30952487	Eh
Kinetic Energy	2115.04770214	Eh
Virial Ratio	2.00341085
Dispersion correction	-0.025659227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.65285	25.71640	0.06355
y	-7.73683	6.28344	-1.45339
z	11.03440	-7.15819	3.87621
μ [Debye]			10.52360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26182274	Eh
Final Single Point Energy	-2122.28748196
CPCM Dielectric	-0.04950657	Eh
Nuclear Repulsion	3604.46502289	Eh
Dispersion correction	-0.025659227	Eh

Report data

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