prosulfuron_CONF444_gas

Title:	prosulfuron_CONF444_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427153
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_CONF444_gas
S	1.242495	1.459566	-1.606914
F	-0.215446	-1.850538	0.835792
F	1.057093	-0.563691	2.002113
F	0.741309	-2.605181	2.610960
O	1.178422	2.854414	-1.964731
O	1.231588	0.442177	-2.640822
O	0.231167	2.603063	0.973916
O	-3.276912	-1.788643	-1.897030
N	-0.076400	1.047834	-0.660609
N	-1.635516	1.337521	1.043491
N	-3.588808	0.256956	1.475152
N	-2.406128	-0.222096	-0.500099
N	-4.420189	-1.343825	-0.038167
C	3.066633	-0.037081	-0.101434
C	2.427245	-1.358831	-0.465771
C	2.626098	1.224993	-0.511851
C	2.106923	-2.261325	0.727894
C	4.217158	-0.070601	0.683507
C	3.276816	2.389065	-0.118340
C	0.924128	-1.813702	1.547364
C	4.880096	1.079870	1.071577
C	4.403443	2.318774	0.678283
C	-0.428657	1.734559	0.469878
C	-2.566777	0.421102	0.651318
C	-4.488317	-0.638946	1.080508
C	-3.358150	-1.095573	-0.786582
C	-5.647695	-0.880994	1.985113
C	-2.158891	-1.587476	-2.750160
H	1.541604	-1.235265	-1.080626
H	3.133026	-1.899984	-1.101170
H	1.890845	-3.268403	0.364664
H	2.963816	-2.356056	1.396393
H	4.613288	-1.028728	0.997449
H	2.896646	3.349313	-0.432978
H	5.769962	1.005257	1.682449
H	4.903847	3.226657	0.984922
H	-0.741306	0.370339	-1.044105
H	-1.845254	1.803636	1.914357
H	-6.450361	-1.389957	1.459352
H	-5.331060	-1.509974	2.819208
H	-6.007690	0.054780	2.407963
H	-2.313332	-2.250055	-3.596776
H	-1.221481	-1.849208	-2.256907
H	-2.096292	-0.558661	-3.106305

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	1.780041
S1	N9	1.674664
S1	O6	1.450574
S1	O5	1.441437
F2	C20	1.343994
F3	C20	1.336789
F4	C20	1.338319
O7	C23	1.201550
O8	C28	1.420658
O8	C26	1.311503
N9	C23	1.368823
N9	H37	1.023801
N10	C23	1.393980
N10	C24	1.364137
N10	H38	1.009783
N11	C25	1.329474
N11	C24	1.322949
N12	C24	1.328636
N12	C26	1.323397
N13	C25	1.323982
N13	C26	1.322755
C14	C15	1.512806
C14	C16	1.398336
C14	C18	1.393185
C15	C17	1.530339
C15	H30	1.093026
C15	H29	1.085207
C16	C19	1.390449
C17	C20	1.506951
C17	H31	1.092168
C17	H32	1.090931
C18	C21	1.383354
C18	H33	1.083276
C19	C22	1.381607
C19	H34	1.079631
C21	C22	1.384472
C21	H35	1.081940
C22	H36	1.081057
C25	C27	1.490320
C27	H40	1.091599
C27	H41	1.088150
C27	H39	1.086159
C28	H43	1.091119
C28	H44	1.090513
C28	H42	1.086104

Total SCF energy

	Value	Units
Total Energy	-1853.85382725	Eh
Nuclear Repulsion	3175.16017304	Eh
Electronic Energy	-5029.01400029	Eh
One Electron Energy	-8861.96482840	Eh
Two Electron Energy	3832.95082812	Eh
Potential Energy	-3701.29549207	Eh
Kinetic Energy	1847.44166483	Eh
Virial Ratio	2.00347083
Dispersion correction	-0.026975020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06758	0.69847	0.63090
y	-2.91589	1.52212	-1.39377
z	-4.73538	5.43242	0.69704
μ [Debye]			4.27332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85382725	Eh
Final Single Point Energy	-1853.88080227
Nuclear Repulsion	3175.16017304	Eh
Dispersion correction	-0.026975020	Eh

Report data

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