prosulfuron_CONF455_water

Title:	prosulfuron_CONF455_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427013
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_CONF455_water
S	1.044622	0.750599	1.705933
F	4.375714	-2.256375	-0.293081
F	3.346382	-3.234377	-1.908957
F	3.631289	-4.255039	-0.035361
O	1.000120	-0.605229	2.223582
O	1.230685	1.841408	2.641270
O	-0.053544	3.029644	0.174192
O	-6.383765	0.903119	-1.025641
N	-0.426754	0.923629	0.938221
N	-2.080384	2.106352	-0.187397
N	-2.840548	0.000078	0.444920
N	-4.235526	1.549211	-0.643547
N	-5.069678	-0.564908	-0.005660
C	2.334954	-0.037601	-0.629403
C	1.497302	-1.284115	-0.765517
C	2.237359	0.902774	0.405225
C	2.030890	-2.535491	-0.061382
C	3.279985	0.223934	-1.618930
C	3.053600	2.027821	0.457553
C	3.340184	-3.060858	-0.576895
C	4.101979	1.337826	-1.577240
C	3.996477	2.240768	-0.531554
C	-0.793737	2.080443	0.311329
C	-3.077808	1.172960	-0.118465
C	-3.875485	-0.844518	0.476113
C	-5.188509	0.643893	-0.552993
C	-3.636597	-2.179974	1.077217
C	-6.629377	2.169378	-1.640048
H	0.484277	-1.127643	-0.399578
H	1.377701	-1.493282	-1.829045
H	2.137223	-2.365591	1.008893
H	1.289736	-3.327104	-0.185144
H	3.367527	-0.462336	-2.451427
H	2.956442	2.745560	1.258420
H	4.822899	1.500182	-2.367045
H	4.631454	3.114427	-0.488270
H	-1.130211	0.173334	1.019596
H	-2.329252	2.975337	-0.642603
H	-4.566252	-2.722996	1.222567
H	-2.992392	-2.764457	0.416877
H	-3.117777	-2.085507	2.030509
H	-6.466806	2.989595	-0.942347
H	-7.673808	2.150923	-1.936985
H	-6.006104	2.310404	-2.521939

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	1.771333
S1	N9	1.668613
S1	O5	1.451968
S1	O6	1.448910
F2	C20	1.341665
F3	C20	1.343330
F4	C20	1.343157
O7	C23	1.211476
O8	C28	1.428717
O8	C26	1.311195
N9	C23	1.365975
N9	H37	1.031705
N10	C23	1.380166
N10	C24	1.367782
N10	H38	1.012069
N11	C25	1.336192
N11	C24	1.322629
N12	C24	1.325740
N12	C26	1.317565
N13	C26	1.332252
N13	C25	1.317719
C14	C15	1.507974
C14	C16	1.401530
C14	C18	1.393071
C15	C17	1.531817
C15	H30	1.090480
C15	H29	1.088400
C16	C19	1.390942
C17	C20	1.502004
C17	H32	1.091457
C17	H31	1.088881
C18	C21	1.384979
C18	H33	1.082442
C19	C22	1.383003
C19	H34	1.079804
C21	C22	1.385602
C21	H35	1.081609
C22	H36	1.080902
C25	C27	1.483859
C27	H40	1.092094
C27	H41	1.089433
C27	H39	1.086397
C28	H44	1.089077
C28	H42	1.089023
C28	H43	1.085978

Solvation input


CPCM Dielectric	-0.04863956Eh
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	-1853.88356491	Eh
Nuclear Repulsion	2984.55445447	Eh
Electronic Energy	-4838.43801937	Eh
One Electron Energy	-8480.98741832	Eh
Two Electron Energy	3642.54939895	Eh
Potential Energy	-3701.27698707	Eh
Kinetic Energy	1847.39342217	Eh
Virial Ratio	2.00351314
Dispersion correction	-0.023686604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.95603	20.78016	-2.17587
y	10.21401	-10.05327	0.16074
z	-4.68133	2.11746	-2.56387
μ [Debye]			8.55710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88356491	Eh
Final Single Point Energy	-1853.90725151
CPCM Dielectric	-0.04863956	Eh
Nuclear Repulsion	2984.55445447	Eh
Dispersion correction	-0.023686604	Eh

Report data

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