prosulfuron_CONF429_gas

Title:	prosulfuron_CONF429_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427164
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_CONF429_gas
S	0.325844	-0.876448	0.730395
F	5.423928	-3.325659	-0.301103
F	5.050183	-1.285837	0.272396
F	5.500871	-1.759612	-1.778852
O	0.495978	-2.161760	0.098647
O	0.089287	-0.789406	2.156963
O	-0.457461	-0.106512	-2.097847
O	-4.579585	0.931499	2.562562
N	-1.034475	-0.112893	0.105013
N	-2.490461	0.684713	-1.522311
N	-4.592019	1.541745	-1.347657
N	-3.477845	0.786586	0.580631
N	-5.650348	1.667478	0.752776
C	2.557893	0.021914	-0.736960
C	2.646946	-1.208596	-1.602995
C	1.637642	0.242764	0.292959
C	3.369088	-2.401165	-0.969269
C	3.486143	1.038773	-0.965348
C	1.664884	1.404999	1.062063
C	4.834396	-2.188420	-0.693213
C	3.512646	2.201131	-0.219470
C	2.600239	2.386756	0.807728
C	-1.251059	0.118307	-1.221036
C	-3.551086	1.012391	-0.726691
C	-5.615489	1.854673	-0.557554
C	-4.557715	1.128754	1.267705
C	-6.803414	2.485276	-1.198974
C	-3.451545	0.330482	3.186760
H	1.657493	-1.539260	-1.903052
H	3.156543	-0.930292	-2.526531
H	2.883233	-2.696894	-0.040127
H	3.280749	-3.252647	-1.647352
H	4.211938	0.903900	-1.757005
H	0.954622	1.541435	1.865645
H	4.252094	2.960486	-0.436278
H	2.616742	3.286481	1.407091
H	-1.786722	0.106341	0.764585
H	-2.626046	0.876881	-2.504475
H	-6.986504	2.054613	-2.180960
H	-7.683266	2.380830	-0.570448
H	-6.614339	3.550976	-1.342805
H	-3.254167	-0.667787	2.794638
H	-3.704629	0.257681	4.240286
H	-2.552349	0.937629	3.075257

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	1.778988
S1	N9	1.680651
S1	O6	1.448666
S1	O5	1.442248
F2	C20	1.339631
F3	C20	1.339261
F4	C20	1.344127
O7	C23	1.203802
O8	C28	1.422434
O8	C26	1.309978
N9	C23	1.363366
N9	H37	1.024194
N10	C23	1.395600
N10	C24	1.365763
N10	H38	1.009930
N11	C25	1.330292
N11	C24	1.322632
N12	C24	1.328700
N12	C26	1.324866
N13	C25	1.324093
N13	C26	1.322582
C14	C15	1.507349
C14	C16	1.398703
C14	C18	1.395640
C15	C17	1.531443
C15	H30	1.090899
C15	H29	1.085537
C16	C19	1.393934
C17	C20	1.506186
C17	H32	1.092072
C17	H31	1.089411
C18	C21	1.381344
C18	H33	1.082446
C19	C22	1.379646
C19	H34	1.081125
C21	C22	1.386391
C21	H35	1.081854
C22	H36	1.081209
C25	C27	1.490049
C27	H41	1.091858
C27	H39	1.087791
C27	H40	1.086321
C28	H44	1.090694
C28	H42	1.090531
C28	H43	1.085941

Total SCF energy

	Value	Units
Total Energy	-1853.85662018	Eh
Nuclear Repulsion	2981.56320817	Eh
Electronic Energy	-4835.41982834	Eh
One Electron Energy	-8474.74214929	Eh
Two Electron Energy	3639.32232095	Eh
Potential Energy	-3701.29634028	Eh
Kinetic Energy	1847.43972010	Eh
Virial Ratio	2.00347340
Dispersion correction	-0.024285748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.46612	25.24531	-1.22081
y	15.32574	-13.73666	1.58908
z	1.42679	-1.65722	-0.23042
μ [Debye]			5.12704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85662018	Eh
Final Single Point Energy	-1853.88090592
Nuclear Repulsion	2981.56320817	Eh
Dispersion correction	-0.024285748	Eh

Report data

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