prosulfuron_CONF495_octanol

Title:	prosulfuron_CONF495_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427059
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_CONF495_octanol
S	1.084502	1.524059	1.626389
F	0.428384	-3.073450	-1.287110
F	1.710110	-3.766871	0.292727
F	2.176539	-4.239683	-1.754585
O	1.099893	0.326142	2.446066
O	1.014782	2.817202	2.273000
O	-0.057445	3.245553	-0.509161
O	-3.238441	-1.926521	1.168127
N	-0.261632	1.311637	0.662626
N	-1.956954	2.049271	-0.748603
N	-4.043869	1.209948	-1.100010
N	-2.529842	0.034769	0.259542
N	-4.692583	-0.812103	-0.091229
C	2.800367	0.384771	-0.246941
C	2.022117	-0.905430	-0.165607
C	2.444713	1.527127	0.490884
C	2.538217	-2.015078	-1.072549
C	3.910155	0.508567	-1.076363
C	3.152518	2.717698	0.398159
C	1.716066	-3.269064	-0.953563
C	4.630173	1.691618	-1.171059
C	4.254368	2.800789	-0.435933
C	-0.703601	2.269325	-0.209004
C	-2.868074	1.057787	-0.514816
C	-4.927609	0.248373	-0.851264
C	-3.478735	-0.871155	0.430319
C	-6.264234	0.361422	-1.491702
C	-1.944082	-2.097414	1.741940
H	2.028090	-1.252851	0.867293
H	0.980655	-0.695412	-0.421697
H	2.521201	-1.708506	-2.120321
H	3.569203	-2.275147	-0.824020
H	4.235284	-0.332833	-1.671395
H	2.853579	3.583985	0.969899
H	5.488252	1.739167	-1.828380
H	4.806032	3.727852	-0.507563
H	-0.887014	0.523734	0.873235
H	-2.272292	2.781146	-1.373251
H	-6.230774	-0.098312	-2.482375
H	-7.023036	-0.158863	-0.911877
H	-6.549478	1.402839	-1.624296
H	-1.992304	-3.025711	2.303937
H	-1.691776	-1.284839	2.423604
H	-1.177628	-2.192354	0.972093

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	1.771879
S1	N9	1.669143
S1	O5	1.451590
S1	O6	1.447476
F2	C20	1.344486
F3	C20	1.342045
F4	C20	1.340065
O7	C23	1.208566
O8	C28	1.426124
O8	C26	1.309923
N9	C23	1.368299
N9	H37	1.027740
N10	C23	1.382203
N10	C24	1.366688
N10	H38	1.012553
N11	C25	1.329473
N11	C24	1.322157
N12	C24	1.326875
N12	C26	1.322974
N13	C25	1.325707
N13	C26	1.322470
C14	C15	1.508942
C14	C16	1.405650
C14	C18	1.391005
C15	C17	1.523227
C15	H30	1.092855
C15	H29	1.089780
C16	C19	1.388181
C17	C20	1.504184
C17	H32	1.091941
C17	H31	1.091834
C18	C21	1.388165
C18	H33	1.080614
C19	C22	1.384445
C19	H34	1.080141
C21	C22	1.382715
C21	H35	1.081957
C22	H36	1.081161
C25	C27	1.486441
C27	H39	1.092661
C27	H41	1.087885
C27	H40	1.087508
C28	H44	1.090472
C28	H43	1.090230
C28	H42	1.086233

Solvation input


CPCM Dielectric	-0.04015972Eh
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	-1853.88884068	Eh
Nuclear Repulsion	3036.14201091	Eh
Electronic Energy	-4890.03085159	Eh
One Electron Energy	-8583.41360450	Eh
Two Electron Energy	3693.38275291	Eh
Potential Energy	-3701.27585175	Eh
Kinetic Energy	1847.38701106	Eh
Virial Ratio	2.00351947
Dispersion correction	-0.024256833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.23604	5.76244	0.52640
y	10.51106	-11.01093	-0.49988
z	-2.58853	0.51532	-2.07320
μ [Debye]			5.58337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88884068	Eh
Final Single Point Energy	-1853.91309752
CPCM Dielectric	-0.04015972	Eh
Nuclear Repulsion	3036.14201091	Eh
Dispersion correction	-0.024256833	Eh

Report data

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