prosulfuron_CONF474_octanol

Title:	prosulfuron_CONF474_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427074
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_CONF474_octanol
S	0.688205	0.727049	-1.403067
F	3.175915	-3.324981	-1.817613
F	3.498429	-4.076786	0.173144
F	5.106906	-3.122700	-0.894063
O	0.304159	1.728863	-2.379617
O	0.940067	-0.628470	-1.842272
O	0.351593	-0.690029	1.170170
O	-6.337486	-0.205288	2.041783
N	-0.593584	0.728111	-0.327291
N	-1.844273	-0.238401	1.384847
N	-3.203080	1.066233	0.019055
N	-4.083113	-0.238902	1.764451
N	-5.514668	1.045396	0.400888
C	3.291466	0.751552	-0.344436
C	3.711325	-0.552377	-0.974299
C	2.037063	1.362558	-0.438624
C	3.368318	-1.738100	-0.070746
C	4.248948	1.418230	0.422957
C	1.773628	2.593964	0.159929
C	3.786337	-3.058009	-0.652326
C	3.991656	2.626471	1.044423
C	2.747046	3.224613	0.908802
C	-0.622843	-0.103462	0.755859
C	-3.081097	0.223403	1.031204
C	-4.450163	1.453178	-0.260279
C	-5.270659	0.201210	1.400109
C	-4.627201	2.425020	-1.370082
C	-6.183185	-1.138985	3.110689
H	3.277187	-0.676931	-1.962054
H	4.791290	-0.505818	-1.116501
H	3.863972	-1.624539	0.896350
H	2.297865	-1.777501	0.124143
H	5.230637	0.971088	0.521540
H	0.803018	3.062693	0.056137
H	4.767399	3.105847	1.626938
H	2.535286	4.176011	1.376797
H	-1.471931	1.183142	-0.615544
H	-1.830309	-0.861625	2.182439
H	-4.392626	3.429936	-1.011730
H	-3.947875	2.208550	-2.192781
H	-5.652181	2.426563	-1.731178
H	-5.729719	-2.068294	2.766642
H	-7.188348	-1.340630	3.470097
H	-5.586019	-0.723640	3.922012

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	1.775793
S1	N9	1.673403
S1	O5	1.450783
S1	O6	1.446986
F2	C20	1.342305
F3	C20	1.342460
F4	C20	1.344070
O7	C23	1.210471
O8	C28	1.427641
O8	C26	1.309621
N9	C23	1.365864
N9	H37	1.030357
N10	C23	1.380480
N10	C24	1.366770
N10	H38	1.012302
N11	C25	1.335279
N11	C24	1.322758
N12	C24	1.324920
N12	C26	1.317843
N13	C26	1.330651
N13	C25	1.317801
C14	C15	1.507727
C14	C16	1.398473
C14	C18	1.396468
C15	C17	1.529706
C15	H30	1.090281
C15	H29	1.086117
C16	C19	1.394283
C17	C20	1.501711
C17	H31	1.092632
C17	H32	1.088763
C18	C21	1.382847
C18	H33	1.083221
C19	C22	1.380605
C19	H34	1.082850
C21	C22	1.387523
C21	H35	1.082082
C22	H36	1.081212
C25	C27	1.485760
C27	H39	1.092382
C27	H40	1.088658
C27	H41	1.086728
C28	H42	1.089777
C28	H44	1.089662
C28	H43	1.086364

Solvation input


CPCM Dielectric	-0.03926904Eh
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	-1853.88873490	Eh
Nuclear Repulsion	2943.14122977	Eh
Electronic Energy	-4797.02996466	Eh
One Electron Energy	-8398.80586475	Eh
Two Electron Energy	3601.77590009	Eh
Potential Energy	-3701.28613004	Eh
Kinetic Energy	1847.39739514	Eh
Virial Ratio	2.00351378
Dispersion correction	-0.022811398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.95887	17.87479	-1.08407
y	20.42744	-18.51511	1.91232
z	10.16114	-7.40017	2.76097
μ [Debye]			8.97049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.8887349	Eh
Final Single Point Energy	-1853.91154629
CPCM Dielectric	-0.03926904	Eh
Nuclear Repulsion	2943.14122977	Eh
Dispersion correction	-0.022811398	Eh

Report data

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