primisulfuron_CONF204_water

Title:	primisulfuron_CONF204_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425618
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F4N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
primisulfuron_CONF204_water
S	-2.277996	-0.154535	-1.542179
F	-0.222640	3.059431	0.216416
F	0.894945	4.600142	-0.802761
F	5.944827	-1.966551	-0.214519
F	6.877260	-1.463230	1.668765
O	-2.168533	-0.593164	-2.917605
O	-2.619478	1.226489	-1.257149
O	-2.513171	0.486633	1.574497
O	-4.613613	1.253004	1.516747
O	-0.629172	-2.579873	-1.253226
O	2.004841	2.979948	0.092007
O	5.312536	-0.170103	0.940512
N	-0.805352	-0.370095	-0.788946
N	1.169880	-1.539796	-0.382755
N	1.543702	0.743250	-0.120810
N	3.228187	-0.854990	0.283620
C	-3.432569	-1.215312	-0.716160
C	-4.092393	-0.797562	0.441096
C	-3.780277	-2.398905	-1.349905
C	-5.118742	-1.587261	0.941412
C	-4.784651	-3.190916	-0.816005
C	-5.456672	-2.782116	0.323277
C	-3.776100	0.442924	1.208608
C	-0.125548	-1.554620	-0.847535
C	2.001416	-0.497343	-0.060710
C	2.407820	1.701887	0.167606
C	4.053769	0.124474	0.585725
C	3.711631	1.466301	0.547382
C	-2.099419	1.603258	2.369274
C	0.838710	3.284898	-0.581676
C	5.707554	-1.493154	1.021020
H	-3.287434	-2.706437	-2.259727
H	-0.331451	0.463464	-0.436595
H	-5.649963	-1.274756	1.830113
H	-5.049223	-4.117183	-1.305940
H	-6.252425	-3.388136	0.733309
H	1.604435	-2.453693	-0.361398
H	4.407831	2.257734	0.780230
H	-2.303546	2.548265	1.869951
H	-1.030908	1.484492	2.516390
H	-2.597929	1.591135	3.337552
H	0.716176	2.746749	-1.520892
H	5.003002	-2.139428	1.540154

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	C17	1.772172
S1	N13	1.668085
S1	O7	1.450889
S1	O6	1.447817
F2	C30	1.346941
F3	C30	1.334881
F4	C31	1.344232
F5	C31	1.337416
O8	C29	1.431682
O8	C23	1.315589
O9	C23	1.205242
O10	C24	1.212174
O11	C30	1.380835
O11	C26	1.342217
O12	C31	1.383107
O12	C27	1.340576
N13	C24	1.366991
N13	H33	1.021545
N14	C24	1.376363
N14	C25	1.371814
N14	H37	1.012177
N15	C25	1.323701
N15	C26	1.322448
N16	C25	1.323420
N16	C27	1.316132
C17	C18	1.396110
C17	C19	1.386876
C18	C23	1.492622
C18	C20	1.388284
C19	C21	1.386037
C19	H32	1.079466
C20	C22	1.387071
C20	H34	1.081501
C21	C22	1.384447
C21	H35	1.080743
C22	H36	1.081022
C26	C28	1.378279
C27	C28	1.385290
C28	H38	1.079481
C29	H41	1.089138
C29	H39	1.088131
C29	H40	1.085110
C30	H42	1.089379
C31	H43	1.087917

Solvation input


CPCM Dielectric	-0.05687823Eh
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	-2122.26245186	Eh
Nuclear Repulsion	3546.50098512	Eh
Electronic Energy	-5668.76343699	Eh
One Electron Energy	-9974.68089979	Eh
Two Electron Energy	4305.91746281	Eh
Potential Energy	-4237.30420473	Eh
Kinetic Energy	2115.04175287	Eh
Virial Ratio	2.00341397
Dispersion correction	-0.024605087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.16907	27.82932	1.66026
y	-8.58143	7.10696	-1.47447
z	5.88797	-3.68420	2.20377
μ [Debye]			7.95185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26245186	Eh
Final Single Point Energy	-2122.28705695
CPCM Dielectric	-0.05687823	Eh
Nuclear Repulsion	3546.50098512	Eh
Dispersion correction	-0.024605087	Eh

Report data

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