prosulfuron_CONF459_gas

Title:	prosulfuron_CONF459_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427143
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF459_gas
S	1.358723	1.703866	1.566545
F	1.194946	-0.779888	-1.754089
F	-0.007587	-1.951931	-0.406743
F	0.956906	-2.894631	-2.084605
O	1.450434	0.849290	2.732858
O	1.223504	3.130605	1.722848
O	0.220024	2.419100	-1.099537
O	-5.411819	-1.340328	-1.280126
N	0.032280	1.091376	0.741609
N	-1.585408	1.079886	-0.935420
N	-2.232176	-0.311372	0.813396
N	-3.505242	-0.113253	-1.154046
N	-4.202639	-1.562568	0.573100
C	3.204939	0.102713	0.205618
C	2.636193	-1.182905	0.764481
C	2.715380	1.387686	0.457341
C	2.331833	-2.251787	-0.287588
C	4.333535	0.013598	-0.606373
C	3.297154	2.515622	-0.110055
C	1.120389	-1.963231	-1.136441
C	4.928953	1.129386	-1.166598
C	4.403668	2.387958	-0.927311
C	-0.381797	1.599914	-0.457984
C	-2.457928	0.184959	-0.392481
C	-3.134445	-1.194194	1.247022
C	-4.338470	-0.982465	-0.617295
C	-2.893230	-1.794885	2.588846
C	-5.642363	-0.764490	-2.557597
H	3.379688	-1.602097	1.446797
H	1.759277	-1.016892	1.381427
H	3.181328	-2.407830	-0.954136
H	2.159414	-3.206102	0.215014
H	4.766436	-0.959608	-0.803838
H	2.878680	3.491324	0.086206
H	5.804558	1.012903	-1.791402
H	4.851556	3.266909	-1.369617
H	-0.587993	0.439326	1.236106
H	-1.840707	1.424547	-1.849174
H	-1.943869	-2.331504	2.589972
H	-2.815632	-1.013287	3.344762
H	-3.692796	-2.479088	2.855605
H	-4.839336	-0.999111	-3.256339
H	-5.746889	0.318997	-2.497342
H	-6.572361	-1.200739	-2.910878

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	C16	1.780680
S1	N9	1.677830
S1	O5	1.448792
S1	O6	1.441631
F2	C20	1.336918
F3	C20	1.343472
F4	C20	1.339122
O7	C23	1.202017
O8	C28	1.420096
O8	C26	1.311293
N9	C23	1.367148
N9	H37	1.026857
N10	C23	1.395369
N10	C24	1.362706
N10	H38	1.009413
N11	C25	1.334727
N11	C24	1.323423
N12	C24	1.328826
N12	C26	1.318294
N13	C26	1.331169
N13	C25	1.315640
C14	C15	1.512816
C14	C16	1.397923
C14	C18	1.393198
C15	C17	1.530357
C15	H29	1.092731
C15	H30	1.084972
C16	C19	1.390194
C17	C20	1.507121
C17	H32	1.092270
C17	H31	1.090998
C18	C21	1.383242
C18	H33	1.083294
C19	C22	1.381513
C19	H34	1.079645
C21	C22	1.384625
C21	H35	1.081958
C22	H36	1.081107
C25	C27	1.489801
C27	H39	1.090526
C27	H40	1.090104
C27	H41	1.085633
C28	H43	1.090184
C28	H42	1.090018
C28	H44	1.086286

Total SCF energy

	Value	Units
Total Energy	-1853.85481040	Eh
Nuclear Repulsion	3138.09424637	Eh
Electronic Energy	-4991.94905677	Eh
One Electron Energy	-8788.24034144	Eh
Two Electron Energy	3796.29128468	Eh
Potential Energy	-3701.29970832	Eh
Kinetic Energy	1847.44489791	Eh
Virial Ratio	2.00346961
Dispersion correction	-0.025733599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.58853	1.74548	0.15694
y	-1.98895	0.59816	-1.39079
z	2.80747	-3.92435	-1.11688
μ [Debye]			4.55141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.8548104	Eh
Final Single Point Energy	-1853.880544
Nuclear Repulsion	3138.09424637	Eh
Dispersion correction	-0.025733599	Eh

Report data

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