prosulfuron_CONF441_gas

Title:	prosulfuron_CONF441_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427155
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_CONF441_gas
S	1.183060	1.725206	-1.361446
F	1.132035	-0.903928	1.801262
F	0.834033	-3.021940	2.053463
F	-0.178670	-1.973473	0.468997
O	1.105510	3.161440	-1.454728
O	1.129726	0.913610	-2.562593
O	0.270146	2.380289	1.417892
O	-3.352071	-1.431290	-2.070118
N	-0.098994	1.139741	-0.455398
N	-1.601464	1.123536	1.323362
N	-3.557617	0.000261	1.612771
N	-2.429716	-0.138109	-0.445719
N	-4.446029	-1.306035	-0.133419
C	3.072056	-0.006724	-0.234508
C	2.420160	-1.245244	-0.808072
C	2.611229	1.304722	-0.384796
C	2.139164	-2.346341	0.217047
C	4.256118	-0.173731	0.480354
C	3.276294	2.382480	0.189386
C	0.983436	-2.055757	1.139535
C	4.933576	0.891687	1.045300
C	4.437112	2.177056	0.909810
C	-0.411256	1.615449	0.789812
C	-2.553779	0.296660	0.803352
C	-4.478421	-0.804686	1.091718
C	-3.398760	-0.941429	-0.854375
C	-5.619414	-1.190548	1.969553
C	-2.251672	-1.091965	-2.902445
H	1.514960	-1.019387	-1.361645
H	3.103797	-1.661215	-1.552194
H	1.911472	-3.274875	-0.311172
H	3.017234	-2.552266	0.830948
H	4.667108	-1.169648	0.593847
H	2.881427	3.380677	0.074411
H	5.849771	0.714901	1.592932
H	4.949249	3.017319	1.357417
H	-0.776844	0.536604	-0.929666
H	-1.783501	1.431194	2.267768
H	-5.299949	-1.978569	2.654328
H	-5.940053	-0.347109	2.577442
H	-6.450377	-1.568709	1.380959
H	-1.306487	-1.441924	-2.484810
H	-2.185682	-0.017221	-3.075078
H	-2.432666	-1.595685	-3.847449

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	1.780539
S1	N9	1.675516
S1	O6	1.450616
S1	O5	1.441348
F2	C20	1.336665
F3	C20	1.338318
F4	C20	1.344203
O7	C23	1.201571
O8	C28	1.420840
O8	C26	1.311554
N9	C23	1.369070
N9	H37	1.023809
N10	C23	1.394005
N10	C24	1.364199
N10	H38	1.009799
N11	C25	1.329404
N11	C24	1.323141
N12	C24	1.328380
N12	C26	1.323393
N13	C25	1.324145
N13	C26	1.322682
C14	C15	1.512573
C14	C16	1.398155
C14	C18	1.393170
C15	C17	1.530439
C15	H30	1.092753
C15	H29	1.084823
C16	C19	1.390525
C17	C20	1.507027
C17	H31	1.092261
C17	H32	1.091003
C18	C21	1.383195
C18	H33	1.083349
C19	C22	1.381560
C19	H34	1.079600
C21	C22	1.384560
C21	H35	1.081928
C22	H36	1.081054
C25	C27	1.490419
C27	H39	1.091765
C27	H40	1.087993
C27	H41	1.086254
C28	H42	1.090993
C28	H43	1.090519
C28	H44	1.086059

Total SCF energy

	Value	Units
Total Energy	-1853.85397715	Eh
Nuclear Repulsion	3174.35908636	Eh
Electronic Energy	-5028.21306352	Eh
One Electron Energy	-8860.37239294	Eh
Two Electron Energy	3832.15932942	Eh
Potential Energy	-3701.29432900	Eh
Kinetic Energy	1847.44035184	Eh
Virial Ratio	2.00347163
Dispersion correction	-0.026963437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25053	0.91573	0.66520
y	-1.97173	0.47752	-1.49420
z	-5.17019	5.57886	0.40867
μ [Debye]			4.28513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85397715	Eh
Final Single Point Energy	-1853.88094059
Nuclear Repulsion	3174.35908636	Eh
Dispersion correction	-0.026963437	Eh

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