imazosulfuron_CONF198_octanol

Title:	imazosulfuron_CONF198_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427211
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13ClN6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazosulfuron_CONF198_octanol
Cl	3.436598	1.809599	-2.560446
S	0.856902	-0.485603	-1.761770
O	0.788634	0.348327	-2.936294
O	0.548348	-1.901735	-1.849865
O	0.654107	2.150316	-0.433385
O	-5.463947	1.709164	2.464195
O	-3.884135	-2.107195	0.345036
N	2.884661	-0.997218	0.018364
N	4.466861	0.481138	-0.540476
N	-0.196710	0.049852	-0.590932
N	-1.318420	1.713562	0.578544
N	-3.382150	1.708536	1.531283
N	-2.582025	-0.234924	0.463335
C	2.413887	-0.272923	-1.061409
C	4.140272	-0.503068	0.292629
C	3.427681	0.624389	-1.347578
C	2.325054	-2.000145	0.751468
C	4.881115	-1.055079	1.347040
C	3.032868	-2.533618	1.780586
C	4.328348	-2.062920	2.083006
C	-0.225165	1.359651	-0.178142
C	-2.474175	1.020193	0.866166
C	-4.512735	1.073747	1.806213
C	-3.723582	-0.858023	0.739114
C	-4.755742	-0.241578	1.425691
C	-5.244652	3.061896	2.855485
C	-2.836415	-2.744498	-0.380790
H	1.339113	-2.341132	0.481571
H	5.867993	-0.663056	1.547157
H	-1.026309	-0.525999	-0.380142
H	2.585378	-3.328071	2.359037
H	4.879775	-2.503010	2.902033
H	-1.303954	2.670609	0.906499
H	-5.683964	-0.746955	1.649089
H	-5.076365	3.709049	1.994588
H	-4.402936	3.152233	3.542286
H	-6.154723	3.371228	3.362868
H	-2.619690	-2.227577	-1.316353
H	-3.202737	-3.741541	-0.610643
H	-1.927856	-2.833529	0.216325

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.695833
S2	C14	1.720448
S2	N10	1.663632
S2	O4	1.452032
S2	O3	1.442084
O5	C21	1.209719
O6	C26	1.425160
O6	C23	1.319659
O7	C27	1.425025
O7	C24	1.319661
N8	C14	1.382802
N8	C15	1.376940
N8	C17	1.362521
N9	C15	1.330183
N9	C16	1.323567
N10	C21	1.373601
N10	H30	1.031635
N11	C22	1.378135
N11	C21	1.375875
N11	H33	1.011782
N12	C23	1.325431
N12	C22	1.319324
N13	C24	1.329458
N13	C22	1.322582
C14	C16	1.383777
C15	C18	1.401908
C17	C19	1.358189
C17	H28	1.077588
C18	C20	1.364896
C18	H29	1.080582
C19	C20	1.411128
C19	H31	1.079819
C20	H32	1.080998
C23	C25	1.390658
C24	C25	1.384466
C25	H34	1.080235
C26	H36	1.090111
C26	H35	1.090079
C26	H37	1.086901
C27	H40	1.090849
C27	H38	1.090621
C27	H39	1.086793

Solvation input


CPCM Dielectric	-0.04084717Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2104.52693995	Eh
Nuclear Repulsion	2926.69605662	Eh
Electronic Energy	-5031.22299657	Eh
One Electron Energy	-8707.40338687	Eh
Two Electron Energy	3676.18039030	Eh
Potential Energy	-4202.59566598	Eh
Kinetic Energy	2098.06872603	Eh
Virial Ratio	2.00307817
Dispersion correction	-0.021424814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.02930	19.12570	-1.90360
y	-8.62073	6.86661	-1.75412
z	19.52716	-15.68833	3.83883
μ [Debye]			11.76862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52693995	Eh
Final Single Point Energy	-2104.54836476
CPCM Dielectric	-0.04084717	Eh
Nuclear Repulsion	2926.69605662	Eh
Dispersion correction	-0.021424814	Eh

Report data

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