prosulfuron_CONF421_water

Title:	prosulfuron_CONF421_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427033
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_CONF421_water
S	1.148183	2.470832	-0.736229
F	1.690687	-2.872294	-0.730445
F	-0.443804	-2.589596	-0.797629
F	0.774065	-1.308981	0.426862
O	1.284581	3.799970	-0.179800
O	0.906607	2.329154	-2.159709
O	0.421343	2.062375	2.128711
O	-4.618390	-2.418501	1.532375
N	-0.177053	1.723830	-0.038945
N	-1.358152	0.745404	1.710246
N	-2.195269	0.053861	-0.346773
N	-2.981475	-0.845208	1.677788
N	-3.844666	-1.608425	-0.382345
C	2.883894	0.273261	-0.821120
C	2.262117	-0.348675	-2.050168
C	2.530533	1.488164	-0.212016
C	0.881225	-0.995481	-1.921344
C	3.966978	-0.402546	-0.261845
C	3.243644	2.001257	0.868400
C	0.730882	-1.937845	-0.761720
C	4.673603	0.090108	0.823251
C	4.318141	1.302545	1.388011
C	-0.311110	1.552925	1.309562
C	-2.200037	-0.040542	0.974542
C	-3.025212	-0.770471	-0.987649
C	-3.785244	-1.593429	0.946547
C	-3.004807	-0.749474	-2.472083
C	-4.656557	-2.475261	2.959424
H	2.199596	0.382455	-2.853237
H	2.957069	-1.108795	-2.405135
H	0.086341	-0.255119	-1.866531
H	0.697192	-1.560839	-2.836285
H	4.276520	-1.339575	-0.705985
H	2.969772	2.947460	1.309270
H	5.509386	-0.472285	1.216931
H	4.868323	1.708301	2.225213
H	-0.860303	1.248110	-0.646461
H	-1.434070	0.640061	2.714198
H	-2.434188	-1.605102	-2.839539
H	-4.011447	-0.838984	-2.875186
H	-2.540809	0.156729	-2.852442
H	-3.705481	-2.810651	3.370057
H	-5.428690	-3.199335	3.201473
H	-4.920178	-1.510223	3.389479

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	1.775198
S1	N9	1.673460
S1	O6	1.450768
S1	O5	1.447351
F2	C20	1.339925
F3	C20	1.343859
F4	C20	1.345385
O7	C23	1.211211
O8	C28	1.428687
O8	C26	1.310752
N9	C23	1.365888
N9	H37	1.030639
N10	C23	1.381642
N10	C24	1.366654
N10	H38	1.012314
N11	C25	1.333811
N11	C24	1.324692
N12	C24	1.323891
N12	C26	1.319315
N13	C26	1.330304
N13	C25	1.319115
C14	C15	1.511281
C14	C16	1.404230
C14	C18	1.393763
C15	C17	1.530299
C15	H30	1.089377
C15	H29	1.087833
C16	C19	1.392512
C17	C20	1.501793
C17	H32	1.091153
C17	H31	1.087649
C18	C21	1.385446
C18	H33	1.082174
C19	C22	1.383018
C19	H34	1.079200
C21	C22	1.383947
C21	H35	1.081574
C22	H36	1.080854
C25	C27	1.484723
C27	H39	1.092121
C27	H40	1.088039
C27	H41	1.086817
C28	H44	1.088918
C28	H42	1.088876
C28	H43	1.085845

Solvation input


CPCM Dielectric	-0.04629684Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.88036519	Eh
Nuclear Repulsion	3195.96943255	Eh
Electronic Energy	-5049.84979775	Eh
One Electron Energy	-8904.22303217	Eh
Two Electron Energy	3854.37323442	Eh
Potential Energy	-3701.27969490	Eh
Kinetic Energy	1847.39932970	Eh
Virial Ratio	2.00350819
Dispersion correction	-0.028607899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.52757	3.32639	-0.20118
y	-1.00403	-1.55540	-2.55943
z	-1.46781	1.65760	0.18979
μ [Debye]			6.54344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88036519	Eh
Final Single Point Energy	-1853.90897309
CPCM Dielectric	-0.04629684	Eh
Nuclear Repulsion	3195.96943255	Eh
Dispersion correction	-0.028607899	Eh

Report data

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