prosulfuron_CONF417_octanol

Title:	prosulfuron_CONF417_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427111
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_CONF417_octanol
S	1.203147	1.384215	1.609286
F	-0.026730	-2.441012	-0.617151
F	1.704310	-3.592335	-1.173168
F	0.470466	-2.697760	-2.694056
O	1.271592	0.267748	2.534658
O	0.940498	2.709139	2.128375
O	0.168539	2.732999	-0.814214
O	-3.291956	-1.799998	1.823455
N	-0.022885	0.936364	0.558922
N	-1.670040	1.436074	-1.009601
N	-3.774865	0.610442	-1.271361
N	-2.401166	-0.228559	0.440803
N	-4.594981	-1.034508	0.193537
C	3.176811	0.324252	-0.044219
C	2.522838	-1.031653	-0.087221
C	2.656229	1.455396	0.593655
C	1.838030	-1.243895	-1.440569
C	4.366700	0.493092	-0.748725
C	3.285573	2.694162	0.521938
C	1.001963	-2.492243	-1.481170
C	5.006467	1.719242	-0.823390
C	4.463348	2.826285	-0.190196
C	-0.462397	1.776464	-0.430752
C	-2.642981	0.568294	-0.591684
C	-4.724431	-0.215835	-0.839511
C	-3.416638	-0.998472	0.795917
C	-6.011470	-0.221573	-1.583490
C	-2.071638	-1.799972	2.564371
H	3.296724	-1.788090	0.053375
H	1.819640	-1.169312	0.729359
H	1.190150	-0.400333	-1.684831
H	2.582513	-1.303640	-2.236840
H	4.803233	-0.363386	-1.248508
H	2.863160	3.556385	1.017086
H	5.931147	1.809108	-1.378013
H	4.951137	3.789716	-0.246253
H	-0.663520	0.200091	0.880070
H	-1.940206	2.030024	-1.784043
H	-6.804406	-0.680219	-0.998190
H	-6.300779	0.789613	-1.865465
H	-5.896431	-0.793229	-2.507163
H	-1.850659	-0.814505	2.974534
H	-1.235945	-2.149509	1.958176
H	-2.227757	-2.496768	3.382978

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	1.774266
S1	N9	1.675407
S1	O5	1.451722
S1	O6	1.447018
F2	C20	1.344382
F3	C20	1.341029
F4	C20	1.340082
O7	C23	1.208339
O8	C28	1.427632
O8	C26	1.309131
N9	C23	1.370545
N9	H37	1.027447
N10	C23	1.381786
N10	C24	1.369055
N10	H38	1.012683
N11	C25	1.330753
N11	C24	1.320946
N12	C24	1.326453
N12	C26	1.322897
N13	C25	1.324451
N13	C26	1.323878
C14	C15	1.505991
C14	C16	1.399062
C14	C18	1.393080
C15	C17	1.531522
C15	H29	1.091267
C15	H30	1.086389
C16	C19	1.391315
C17	C20	1.503007
C17	H32	1.091729
C17	H31	1.091334
C18	C21	1.385034
C18	H33	1.083466
C19	C22	1.382659
C19	H34	1.080293
C21	C22	1.386166
C21	H35	1.081996
C22	H36	1.081332
C25	C27	1.486609
C27	H41	1.092335
C27	H40	1.088902
C27	H39	1.087051
C28	H42	1.090051
C28	H43	1.089968
C28	H44	1.086285

Solvation input


CPCM Dielectric	-0.03819931Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.88799304	Eh
Nuclear Repulsion	3099.55643539	Eh
Electronic Energy	-4953.44442843	Eh
One Electron Energy	-8710.58908371	Eh
Two Electron Energy	3757.14465527	Eh
Potential Energy	-3701.27844977	Eh
Kinetic Energy	1847.39045673	Eh
Virial Ratio	2.00351714
Dispersion correction	-0.025803046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.58313	2.39592	0.81279
y	7.97809	-8.46947	-0.49139
z	1.60631	-3.26374	-1.65743
μ [Debye]			4.85554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88799304	Eh
Final Single Point Energy	-1853.91379609
CPCM Dielectric	-0.03819931	Eh
Nuclear Repulsion	3099.55643539	Eh
Dispersion correction	-0.025803046	Eh

Report data

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