prosulfuron_CONF473_octanol

Title:	prosulfuron_CONF473_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427075
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_CONF473_octanol
S	0.888728	0.593497	1.389822
F	5.274858	-3.094143	-0.206772
F	3.462187	-4.129779	-0.729844
F	3.732838	-3.369454	1.265562
O	1.252816	-0.760761	1.747119
O	0.667043	1.568492	2.441497
O	0.127013	-0.742618	-1.138807
O	-6.567255	0.285665	-1.280961
N	-0.568653	0.580515	0.568558
N	-2.056738	-0.196331	-1.043344
N	-3.180447	1.007723	0.599282
N	-4.310914	0.027289	-1.213072
N	-5.510015	1.201403	0.443802
C	3.232412	0.697279	-0.159230
C	3.802312	-0.598989	0.359695
C	2.013400	1.280108	0.199152
C	3.308103	-1.796270	-0.453917
C	3.997075	1.392214	-1.098574
C	1.609349	2.512830	-0.311527
C	3.942571	-3.089973	-0.030405
C	3.593290	2.600171	-1.636971
C	2.394405	3.171996	-1.236124
C	-0.763342	-0.161722	-0.559898
C	-3.215171	0.305918	-0.521440
C	-4.363182	1.432464	1.050258
C	-5.421325	0.499931	-0.683921
C	-4.368624	2.187357	2.329873
C	-6.580774	-0.450509	-2.504029
H	4.887305	-0.523490	0.275096
H	3.585931	-0.733636	1.416056
H	2.228358	-1.901801	-0.363892
H	3.527318	-1.647946	-1.513767
H	4.945504	0.967998	-1.404510
H	0.673541	2.960605	-0.002378
H	4.221194	3.100886	-2.361936
H	2.073247	4.123996	-1.635604
H	-1.387073	1.025692	1.009404
H	-2.164106	-0.729285	-1.897216
H	-3.528452	2.878239	2.378464
H	-5.299845	2.731676	2.462857
H	-4.260374	1.488847	3.162697
H	-6.196244	-1.460905	-2.367517
H	-6.005929	0.053890	-3.280317
H	-7.623873	-0.499713	-2.803592

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	1.775955
S1	N9	1.672902
S1	O6	1.451131
S1	O5	1.447148
F2	C20	1.343916
F3	C20	1.342081
F4	C20	1.342247
O7	C23	1.210499
O8	C28	1.427596
O8	C26	1.309779
N9	C23	1.364636
N9	H37	1.030698
N10	C23	1.381228
N10	C24	1.366237
N10	H38	1.012257
N11	C25	1.335158
N11	C24	1.322783
N12	C24	1.325384
N12	C26	1.317727
N13	C26	1.331048
N13	C25	1.317727
C14	C15	1.508105
C14	C16	1.397898
C14	C18	1.396428
C15	C17	1.529604
C15	H29	1.090902
C15	H30	1.086669
C16	C19	1.394150
C17	C20	1.501859
C17	H32	1.092400
C17	H31	1.088619
C18	C21	1.382778
C18	H33	1.083085
C19	C22	1.380468
C19	H34	1.082503
C21	C22	1.387439
C21	H35	1.081921
C22	H36	1.081217
C25	C27	1.485701
C27	H41	1.092351
C27	H39	1.088838
C27	H40	1.086803
C28	H43	1.089719
C28	H42	1.089678
C28	H44	1.086377

Solvation input


CPCM Dielectric	-0.03904069Eh
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	-1853.88878215	Eh
Nuclear Repulsion	2941.55605883	Eh
Electronic Energy	-4795.44484097	Eh
One Electron Energy	-8395.52935954	Eh
Two Electron Energy	3600.08451856	Eh
Potential Energy	-3701.28627641	Eh
Kinetic Energy	1847.39749426	Eh
Virial Ratio	2.00351375
Dispersion correction	-0.022881947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.47582	19.81654	-1.65928
y	21.15750	-19.12429	2.03321
z	-6.81893	4.26582	-2.55312
μ [Debye]			9.30643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88878215	Eh
Final Single Point Energy	-1853.9116641
CPCM Dielectric	-0.03904069	Eh
Nuclear Repulsion	2941.55605883	Eh
Dispersion correction	-0.022881947	Eh

Report data

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