prosulfuron_CONF514_gas

Title:	prosulfuron_CONF514_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427122
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_CONF514_gas
S	1.050693	1.639543	-1.704089
F	2.032674	-4.239857	1.494816
F	1.588052	-3.712972	-0.546133
F	0.324396	-3.006937	1.045806
O	1.008533	2.948072	-2.304749
O	1.029326	0.450024	-2.530812
O	-0.047738	3.312763	0.545638
O	-3.264304	-1.852420	-1.160310
N	-0.283929	1.426325	-0.710299
N	-1.914224	2.072865	0.819396
N	-3.938780	1.162723	1.310910
N	-2.521200	0.083620	-0.225834
N	-4.624313	-0.839917	0.280455
C	2.777707	0.405337	0.107499
C	2.003115	-0.880803	-0.048362
C	2.416288	1.582409	-0.566962
C	2.464225	-2.018184	0.853822
C	3.886759	0.486306	0.941916
C	3.114065	2.768759	-0.402167
C	1.602128	-3.247611	0.709319
C	4.600220	1.665545	1.104313
C	4.215268	2.811591	0.436068
C	-0.682767	2.345220	0.223116
C	-2.816735	1.067138	0.618811
C	-4.812489	0.181205	1.099902
C	-3.462023	-0.841284	-0.353360
C	-6.106757	0.258387	1.834211
C	-2.022951	-1.963392	-1.845335
H	0.949382	-0.677728	0.156296
H	2.054280	-1.197764	-1.089854
H	3.491994	-2.307879	0.623309
H	2.440062	-1.720793	1.904951
H	4.216443	-0.386805	1.487154
H	2.793288	3.658989	-0.922579
H	5.458601	1.680502	1.762747
H	4.759316	3.736757	0.565070
H	-0.905581	0.637546	-0.912457
H	-2.205214	2.769424	1.490290
H	-6.708638	1.073236	1.428472
H	-6.663994	-0.668506	1.737027
H	-5.936180	0.483397	2.885797
H	-2.106333	-2.857259	-2.456225
H	-1.192162	-2.084037	-1.149857
H	-1.831459	-1.105575	-2.490918

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	1.777968
S1	N9	1.677586
S1	O6	1.448752
S1	O5	1.440423
F2	C20	1.336760
F3	C20	1.338999
F4	C20	1.343036
O7	C23	1.201425
O8	C28	1.422157
O8	C26	1.308685
N9	C23	1.369198
N9	H37	1.024447
N10	C23	1.395068
N10	C24	1.366107
N10	H38	1.009935
N11	C25	1.330890
N11	C24	1.321788
N12	C24	1.329689
N12	C26	1.325465
N13	C26	1.323874
N13	C25	1.322722
C14	C15	1.509451
C14	C16	1.403930
C14	C18	1.390253
C15	C17	1.523218
C15	H29	1.092464
C15	H30	1.089857
C16	C19	1.386173
C17	C20	1.508504
C17	H32	1.092656
C17	H31	1.092414
C18	C21	1.387805
C18	H33	1.080879
C19	C22	1.384601
C19	H34	1.079924
C21	C22	1.381362
C21	H35	1.081932
C22	H36	1.081000
C25	C27	1.490066
C27	H39	1.091267
C27	H41	1.088834
C27	H40	1.085858
C28	H44	1.090549
C28	H43	1.090163
C28	H42	1.085881

Total SCF energy

	Value	Units
Total Energy	-1853.85685034	Eh
Nuclear Repulsion	3043.36345039	Eh
Electronic Energy	-4897.22030074	Eh
One Electron Energy	-8597.67109238	Eh
Two Electron Energy	3700.45079164	Eh
Potential Energy	-3701.28794226	Eh
Kinetic Energy	1847.43109192	Eh
Virial Ratio	2.00347821
Dispersion correction	-0.024431596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.69714	5.04338	0.34624
y	10.19355	-10.49268	-0.29914
z	3.47134	-2.12775	1.34359
μ [Debye]			3.60773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85685034	Eh
Final Single Point Energy	-1853.88128194
Nuclear Repulsion	3043.36345039	Eh
Dispersion correction	-0.024431596	Eh

Report data

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