primisulfuron_CONF106_gas

Title:	primisulfuron_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425672
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_CONF106_gas
S	-2.492946	0.064687	-1.493809
F	0.420616	4.126558	1.322612
F	0.384249	3.395704	-0.714218
F	5.975868	-1.695181	-1.379145
F	6.827165	-1.979059	0.589869
O	-2.902820	-0.257319	-2.834816
O	-2.715456	1.377938	-0.928491
O	-3.447477	0.941697	2.381791
O	-1.424286	0.437627	1.576940
O	-0.766472	-2.314647	-2.072802
O	1.914611	2.683785	0.734397
O	5.281650	-0.490001	0.354970
N	-0.840440	-0.158451	-1.346394
N	1.137208	-1.388310	-1.303003
N	1.493347	0.682824	-0.300537
N	3.201355	-0.932435	-0.482779
C	-3.198980	-1.146321	-0.396590
C	-3.293320	-0.906721	0.974330
C	-3.761269	-2.277265	-0.964544
C	-3.979667	-1.819665	1.763338
C	-4.417582	-3.193631	-0.157453
C	-4.530920	-2.961787	1.202098
C	-2.607961	0.237690	1.646796
C	-0.222011	-1.345480	-1.612491
C	1.961466	-0.500241	-0.669428
C	2.336867	1.487921	0.322579
C	4.020645	-0.105002	0.130878
C	3.653903	1.153731	0.580742
C	-2.908942	2.055030	3.089088
C	0.589741	3.043692	0.561594
C	5.694520	-1.735035	-0.070125
H	-3.689832	-2.437904	-2.030072
H	-0.312494	0.574908	-0.873541
H	-4.076325	-1.644495	2.826272
H	-4.848575	-4.081803	-0.598318
H	-5.054546	-3.667753	1.832477
H	1.573097	-2.265973	-1.544873
H	4.336876	1.817274	1.087890
H	-3.738335	2.484065	3.643098
H	-2.509616	2.800399	2.401481
H	-2.123901	1.750974	3.781197
H	-0.112908	2.263963	0.855286
H	4.964787	-2.521874	0.122653

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	1.780144
S1	N13	1.674007
S1	O7	1.446970
S1	O6	1.438744
F2	C30	1.334298
F3	C30	1.339342
F4	C31	1.339507
F5	C31	1.333426
O8	C29	1.424710
O8	C23	1.319330
O9	C23	1.202473
O10	C24	1.203166
O11	C30	1.383718
O11	C26	1.333411
O12	C31	1.378868
O12	C27	1.337376
N13	C24	1.364661
N13	H33	1.019869
N14	C24	1.394666
N14	C25	1.367291
N14	H37	1.009353
N15	C25	1.324711
N15	C26	1.322112
N16	C25	1.326256
N16	C27	1.316228
C17	C18	1.394894
C17	C19	1.384838
C18	C23	1.493855
C18	C20	1.388190
C19	C21	1.386315
C19	H32	1.079934
C20	C22	1.386836
C20	H34	1.081599
C21	C22	1.383827
C21	H35	1.081188
C22	H36	1.081642
C26	C28	1.383082
C27	C28	1.386105
C28	H38	1.078861
C29	H40	1.089881
C29	H41	1.089841
C29	H39	1.085767
C30	H42	1.089930
C31	H43	1.090316

Total SCF energy

	Value	Units
Total Energy	-2122.24303089	Eh
Nuclear Repulsion	3570.24213150	Eh
Electronic Energy	-5692.48516239	Eh
One Electron Energy	-10022.33085490	Eh
Two Electron Energy	4329.84569251	Eh
Potential Energy	-4237.36329997	Eh
Kinetic Energy	2115.12026908	Eh
Virial Ratio	2.00336754
Dispersion correction	-0.024796084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.84572	27.48881	-0.35691
y	-7.95096	6.91369	-1.03727
z	11.35711	-9.00643	2.35068
μ [Debye]			6.59351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.24303089	Eh
Final Single Point Energy	-2122.26782697
Nuclear Repulsion	3570.2421315	Eh
Dispersion correction	-0.024796084	Eh

Report data

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