prosulfuron_CONF430_gas

Title:	prosulfuron_CONF430_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427163
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_CONF430_gas
S	1.337226	1.847555	1.587325
F	1.919742	-3.695478	-0.379728
F	0.268504	-3.081537	-1.620579
F	0.223719	-2.704181	0.499546
O	1.455489	0.914849	2.687770
O	1.141675	3.252714	1.840490
O	0.150281	2.728815	-1.013330
O	-5.365498	-1.184471	-1.432976
N	0.038339	1.240222	0.707723
N	-1.586305	1.291063	-0.962769
N	-2.138955	-0.291365	0.651041
N	-3.486513	0.076737	-1.241772
N	-4.107756	-1.534956	0.366667
C	3.179091	0.410936	0.058160
C	2.534037	-0.914656	0.372811
C	2.706481	1.662139	0.465544
C	1.682978	-1.384670	-0.810105
C	4.306859	0.399328	-0.758145
C	3.320274	2.840553	0.059947
C	1.024677	-2.719102	-0.577036
C	4.934459	1.565932	-1.159751
C	4.436776	2.793046	-0.754584
C	-0.410758	1.833134	-0.439970
C	-2.422734	0.321955	-0.485806
C	-3.023106	-1.216552	1.039104
C	-4.285230	-0.859717	-0.766286
C	-2.744808	-1.920604	2.320982
C	-5.636822	-0.514403	-2.655488
H	3.326046	-1.641417	0.563780
H	1.940135	-0.869551	1.280938
H	0.901836	-0.655193	-1.026278
H	2.294268	-1.461313	-1.712154
H	4.703544	-0.556345	-1.080859
H	2.921000	3.792142	0.378226
H	5.812218	1.514361	-1.790159
H	4.912505	3.711628	-1.068806
H	-0.542862	0.513706	1.144007
H	-1.884711	1.725141	-1.824083
H	-2.594033	-1.199348	3.124059
H	-3.561292	-2.588119	2.578419
H	-1.824132	-2.497564	2.235843
H	-4.843865	-0.674057	-3.386196
H	-5.764574	0.557937	-2.506875
H	-6.563827	-0.944037	-3.024164

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	1.779784
S1	N9	1.682159
S1	O5	1.447379
S1	O6	1.441112
F2	C20	1.339172
F3	C20	1.338708
F4	C20	1.341933
O7	C23	1.202394
O8	C28	1.420262
O8	C26	1.310313
N9	C23	1.367637
N9	H37	1.027601
N10	C23	1.396091
N10	C24	1.366118
N10	H38	1.009620
N11	C25	1.337268
N11	C24	1.322540
N12	C24	1.327871
N12	C26	1.319463
N13	C26	1.330799
N13	C25	1.315302
C14	C15	1.507413
C14	C16	1.398153
C14	C18	1.392246
C15	C17	1.531178
C15	H29	1.091755
C15	H30	1.086024
C16	C19	1.389212
C17	C20	1.506118
C17	H32	1.092356
C17	H31	1.090436
C18	C21	1.384245
C18	H33	1.083888
C19	C22	1.382857
C19	H34	1.079927
C21	C22	1.384795
C21	H35	1.081913
C22	H36	1.081132
C25	C27	1.488741
C27	H39	1.089897
C27	H41	1.089851
C27	H40	1.085586
C28	H43	1.090101
C28	H42	1.090048
C28	H44	1.086207

Total SCF energy

	Value	Units
Total Energy	-1853.85835046	Eh
Nuclear Repulsion	3079.24423405	Eh
Electronic Energy	-4933.10258450	Eh
One Electron Energy	-8669.79675487	Eh
Two Electron Energy	3736.69417037	Eh
Potential Energy	-3701.29972164	Eh
Kinetic Energy	1847.44137119	Eh
Virial Ratio	2.00347344
Dispersion correction	-0.025265030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.19276	3.04655	-0.14621
y	7.39935	-7.80969	-0.41035
z	-4.17842	2.48283	-1.69558
μ [Debye]			4.44979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85835046	Eh
Final Single Point Energy	-1853.88361548
Nuclear Repulsion	3079.24423405	Eh
Dispersion correction	-0.025265030	Eh

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