prosulfuron_CONF477_gas

Title:	prosulfuron_CONF477_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427140
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_CONF477_gas
S	0.584835	-0.258341	1.126259
F	4.820565	-2.935056	-2.124130
F	3.049420	-3.828311	-1.291272
F	4.910697	-3.919573	-0.209908
O	0.843207	-1.632690	0.775662
O	0.300933	0.105421	2.499997
O	-0.145449	-0.092515	-1.817410
O	-4.550632	1.300000	2.479259
N	-0.790856	0.290077	0.332562
N	-2.272988	0.553688	-1.441181
N	-4.484458	1.088864	-1.471872
N	-3.352406	0.932689	0.583583
N	-5.640939	1.469779	0.544089
C	2.794901	0.434774	-0.471275
C	2.929108	-0.917272	-1.122274
C	1.865204	0.808087	0.504619
C	3.827126	-1.832689	-0.286567
C	3.729032	1.405274	-0.838298
C	1.876862	2.078594	1.077840
C	4.146867	-3.132002	-0.978856
C	3.746026	2.670110	-0.282013
C	2.813869	3.012723	0.685323
C	-0.989029	0.213517	-1.015463
C	-3.403771	0.867917	-0.742454
C	-5.577997	1.388204	-0.775920
C	-4.501898	1.229361	1.172051
C	-6.831983	1.621034	-1.546278
C	-3.371001	1.033875	3.227836
H	1.964714	-1.380737	-1.297930
H	3.381204	-0.758288	-2.102697
H	4.772870	-1.334252	-0.059759
H	3.347613	-2.060281	0.665818
H	4.462660	1.148630	-1.592782
H	1.155284	2.334952	1.840875
H	4.488924	3.388236	-0.602861
H	2.818029	3.996062	1.134765
H	-1.586685	0.546821	0.924281
H	-2.394631	0.516237	-2.443161
H	-7.559167	2.163132	-0.948538
H	-6.624348	2.158549	-2.469029
H	-7.269079	0.659858	-1.824096
H	-2.577909	1.748465	3.004017
H	-2.996552	0.024509	3.053388
H	-3.657910	1.133488	4.270531

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	1.778496
S1	N9	1.680251
S1	O6	1.449165
S1	O5	1.441704
F2	C20	1.343246
F3	C20	1.336727
F4	C20	1.339771
O7	C23	1.203496
O8	C28	1.422223
O8	C26	1.310022
N9	C23	1.364663
N9	H37	1.024399
N10	C23	1.394813
N10	C24	1.365880
N10	H38	1.010031
N11	C25	1.330331
N11	C24	1.322404
N12	C24	1.328611
N12	C26	1.325006
N13	C25	1.324024
N13	C26	1.322706
C14	C15	1.506599
C14	C16	1.398595
C14	C18	1.396129
C15	C17	1.530631
C15	H30	1.091282
C15	H29	1.084302
C16	C19	1.393882
C17	C20	1.506557
C17	H31	1.092846
C17	H32	1.090306
C18	C21	1.381865
C18	H33	1.083200
C19	C22	1.380090
C19	H34	1.081026
C21	C22	1.386376
C21	H35	1.081918
C22	H36	1.081190
C25	C27	1.490014
C27	H41	1.091831
C27	H40	1.087890
C27	H39	1.086260
C28	H42	1.090747
C28	H43	1.090625
C28	H44	1.086026

Total SCF energy

	Value	Units
Total Energy	-1853.85769138	Eh
Nuclear Repulsion	2955.21122078	Eh
Electronic Energy	-4809.06891216	Eh
One Electron Energy	-8421.97569902	Eh
Two Electron Energy	3612.90678686	Eh
Potential Energy	-3701.29104240	Eh
Kinetic Energy	1847.43335102	Eh
Virial Ratio	2.00347744
Dispersion correction	-0.023493500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.80562	19.03445	-0.77116
y	23.63561	-21.37759	2.25802
z	4.98785	-4.99803	-0.01019
μ [Debye]			6.06496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85769138	Eh
Final Single Point Energy	-1853.88118488
Nuclear Repulsion	2955.21122078	Eh
Dispersion correction	-0.023493500	Eh

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