prosulfuron_CONF422_gas

Title:	prosulfuron_CONF422_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427171
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_CONF422_gas
S	1.145530	2.474485	-0.736887
F	1.747020	-2.885272	-0.838202
F	-0.391210	-2.619584	-0.895875
F	0.814339	-1.376797	0.381932
O	1.286744	3.797574	-0.187732
O	0.887600	2.284023	-2.149854
O	0.446098	1.973431	2.168588
O	-4.665017	-2.404113	1.558310
N	-0.161573	1.701341	-0.013259
N	-1.360318	0.705606	1.715238
N	-2.211583	0.027942	-0.343371
N	-3.016308	-0.847782	1.685521
N	-3.909185	-1.591290	-0.368031
C	2.908048	0.291479	-0.829454
C	2.294872	-0.314755	-2.070951
C	2.533069	1.492120	-0.209375
C	0.917593	-0.971588	-1.949435
C	3.996457	-0.378772	-0.276735
C	3.228407	1.995070	0.884526
C	0.777740	-1.960894	-0.823699
C	4.688074	0.106725	0.820346
C	4.308202	1.302304	1.401780
C	-0.285680	1.512566	1.333636
C	-2.215955	-0.059102	0.979608
C	-3.075540	-0.772179	-0.971851
C	-3.834013	-1.586421	0.959573
C	-3.069239	-0.749441	-2.461323
C	-4.648070	-2.471042	2.976891
H	2.222154	0.436065	-2.855001
H	2.995678	-1.064919	-2.438469
H	0.127711	-0.230438	-1.854466
H	0.719123	-1.502270	-2.883487
H	4.316357	-1.307675	-0.731170
H	2.922510	2.926771	1.335553
H	5.528595	-0.450178	1.212746
H	4.843227	1.699160	2.253249
H	-0.858463	1.263530	-0.624081
H	-1.428109	0.573968	2.713902
H	-2.369405	-1.504839	-2.824173
H	-4.051568	-0.997495	-2.854324
H	-2.745737	0.216568	-2.842066
H	-5.390903	-3.217755	3.242527
H	-4.913921	-1.514691	3.427631
H	-3.671841	-2.775793	3.353939

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	1.780049
S1	N9	1.682233
S1	O6	1.448889
S1	O5	1.439471
F2	C20	1.339473
F3	C20	1.343699
F4	C20	1.340170
O7	C23	1.202098
O8	C28	1.420260
O8	C26	1.310601
N9	C23	1.365710
N9	H37	1.024909
N10	C23	1.397015
N10	C24	1.363101
N10	H38	1.009581
N11	C25	1.334767
N11	C24	1.325847
N12	C24	1.326987
N12	C26	1.319557
N13	C26	1.329739
N13	C25	1.315487
C14	C15	1.511562
C14	C16	1.402372
C14	C18	1.392612
C15	C17	1.530717
C15	H30	1.090387
C15	H29	1.088004
C16	C19	1.390350
C17	C20	1.505180
C17	H32	1.092459
C17	H31	1.087307
C18	C21	1.384785
C18	H33	1.082455
C19	C22	1.383269
C19	H34	1.079382
C21	C22	1.382670
C21	H35	1.081940
C22	H36	1.081086
C25	C27	1.489659
C27	H39	1.091812
C27	H41	1.087562
C27	H40	1.086716
C28	H43	1.090161
C28	H44	1.089982
C28	H42	1.086252

Total SCF energy

	Value	Units
Total Energy	-1853.85464465	Eh
Nuclear Repulsion	3185.80403701	Eh
Electronic Energy	-5039.65868166	Eh
One Electron Energy	-8883.21433241	Eh
Two Electron Energy	3843.55565075	Eh
Potential Energy	-3701.29730031	Eh
Kinetic Energy	1847.44265566	Eh
Virial Ratio	2.00347074
Dispersion correction	-0.028260138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.67800	3.46895	-0.20905
y	-0.62016	-0.97333	-1.59349
z	-1.06345	1.38910	0.32565
μ [Debye]			4.16805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85464465	Eh
Final Single Point Energy	-1853.88290479
Nuclear Repulsion	3185.80403701	Eh
Dispersion correction	-0.028260138	Eh

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