prosulfuron_CONF443_gas

Title:	prosulfuron_CONF443_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427154
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_CONF443_gas
S	1.184795	1.725724	-1.361619
F	1.123450	-0.894626	1.815130
F	0.823780	-3.011626	2.073364
F	-0.187124	-1.967072	0.485051
O	1.109103	3.161798	-1.460083
O	1.133272	0.910821	-2.560704
O	0.268290	2.386537	1.416452
O	-3.346104	-1.435728	-2.068422
N	-0.098517	1.144262	-0.456396
N	-1.599341	1.123912	1.323477
N	-3.543873	-0.017242	1.619897
N	-2.425960	-0.139100	-0.445267
N	-4.429002	-1.327446	-0.124926
C	3.067203	-0.005379	-0.222632
C	2.414777	-1.245600	-0.792412
C	2.609862	1.306589	-0.380548
C	2.130524	-2.342819	0.235961
C	4.248286	-0.171743	0.497407
C	3.275876	2.385252	0.190778
C	0.974266	-2.048278	1.156380
C	4.926165	0.894632	1.060348
C	4.433664	2.180550	0.916412
C	-0.410806	1.619057	0.789130
C	-2.547257	0.290714	0.805796
C	-4.459103	-0.830455	1.102109
C	-3.390036	-0.949870	-0.850983
C	-5.590788	-1.230997	1.985221
C	-2.254721	-1.083900	-2.907196
H	1.511354	-1.020843	-1.349917
H	3.100334	-1.665307	-1.533103
H	1.902876	-3.273062	-0.289085
H	3.007667	-2.547168	0.851774
H	4.656417	-1.168161	0.616797
H	2.883866	3.383877	0.069794
H	5.840125	0.717762	1.611681
H	4.946106	3.021926	1.361566
H	-0.776608	0.541149	-0.930419
H	-1.778732	1.429195	2.269165
H	-5.903081	-0.399502	2.613380
H	-6.428892	-1.597324	1.399193
H	-5.264386	-2.033341	2.649843
H	-1.303011	-1.424868	-2.496849
H	-2.200859	-0.008241	-3.078384
H	-2.436815	-1.587804	-3.851954

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	1.780166
S1	N9	1.674639
S1	O6	1.450699
S1	O5	1.441434
F2	C20	1.336832
F3	C20	1.338486
F4	C20	1.343914
O7	C23	1.201553
O8	C28	1.420719
O8	C26	1.311543
N9	C23	1.369047
N9	H37	1.023841
N10	C23	1.394027
N10	C24	1.364096
N10	H38	1.009804
N11	C25	1.329310
N11	C24	1.323193
N12	C24	1.328387
N12	C26	1.323403
N13	C25	1.324206
N13	C26	1.322563
C14	C15	1.512765
C14	C16	1.398341
C14	C18	1.393230
C15	C17	1.530438
C15	H30	1.093053
C15	H29	1.085127
C16	C19	1.390504
C17	C20	1.506937
C17	H31	1.092176
C17	H32	1.091038
C18	C21	1.383321
C18	H33	1.083362
C19	C22	1.381637
C19	H34	1.079611
C21	C22	1.384507
C21	H35	1.081931
C22	H36	1.081052
C25	C27	1.490313
C27	H41	1.091795
C27	H39	1.087885
C27	H40	1.086298
C28	H42	1.091053
C28	H43	1.090527
C28	H44	1.086115

Total SCF energy

	Value	Units
Total Energy	-1853.85394277	Eh
Nuclear Repulsion	3175.60861792	Eh
Electronic Energy	-5029.46256068	Eh
One Electron Energy	-8862.86600688	Eh
Two Electron Energy	3833.40344620	Eh
Potential Energy	-3701.29431091	Eh
Kinetic Energy	1847.44036814	Eh
Virial Ratio	2.00347160
Dispersion correction	-0.026991580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20258	0.86419	0.66161
y	-2.05888	0.56200	-1.49688
z	-5.16365	5.57863	0.41498
μ [Debye]			4.29149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85394277	Eh
Final Single Point Energy	-1853.88093435
Nuclear Repulsion	3175.60861792	Eh
Dispersion correction	-0.026991580	Eh

Report data

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