cinosulfuron_CONF99_octanol

Title:	cinosulfuron_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426739
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF99_octanol
S	-1.999136	-0.489718	-1.858101
O	-1.264443	1.678600	-0.027025
O	-2.707250	-1.653514	-2.349950
O	-1.436702	0.454053	-2.806313
O	1.210781	1.287440	1.465565
O	-1.795255	-2.169205	0.600596
O	4.769442	-1.299564	2.069937
O	3.412953	0.411941	-1.791095
N	-0.677259	-0.982618	-0.979681
N	0.436384	-1.900251	0.833122
N	1.897742	-0.767629	-0.574958
N	2.599205	-1.647635	1.486686
N	4.109112	-0.429638	0.142564
C	-3.053136	0.349883	-0.723634
C	-2.572891	1.429001	0.033890
C	-4.389414	-0.021870	-0.680302
C	-3.481963	2.144734	0.809730
C	-0.697148	2.681969	0.806661
C	-5.278659	0.689286	0.106008
C	-4.817485	1.773178	0.836928
C	0.799809	2.481029	0.852823
C	-0.761436	-1.714424	0.166120
C	1.683867	-1.417056	0.559430
C	1.005359	1.243891	2.855889
C	3.787132	-1.132416	1.217411
C	3.120916	-0.280259	-0.716225
C	4.530947	-2.043137	3.263869
C	2.401344	0.623814	-2.775582
H	-4.739167	-0.863901	-1.260873
H	-3.166320	2.999247	1.391179
H	0.238459	-0.586414	-1.228295
H	-1.122295	2.636654	1.813312
H	-0.911943	3.675765	0.401800
H	-6.320038	0.402062	0.140125
H	-5.504773	2.345645	1.445815
H	1.204831	2.475635	-0.161944
H	1.225613	3.357102	1.361389
H	0.353626	-2.413802	1.701435
H	-0.051634	1.166766	3.133054
H	1.510975	0.357683	3.238121
H	1.426566	2.120925	3.362419
H	3.775925	-1.567412	3.889477
H	5.479342	-2.055436	3.793848
H	4.226446	-3.066383	3.045897
H	2.879425	1.191852	-3.568658
H	1.568994	1.206851	-2.379504
H	2.031442	-0.316685	-3.183546

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	C14	1.761494
S1	N9	1.661906
S1	O4	1.451255
S1	O3	1.448365
O2	C18	1.422535
O2	C15	1.333434
O5	C24	1.406092
O5	C21	1.403213
O6	C22	1.210114
O7	C27	1.426623
O7	C25	1.311363
O8	C28	1.427395
O8	C26	1.311401
N9	C22	1.362162
N9	H31	1.028264
N10	C22	1.383545
N10	C23	1.365503
N10	H38	1.012201
N11	C23	1.324513
N11	C26	1.324251
N12	C23	1.323183
N12	C25	1.322547
N13	C25	1.323958
N13	C26	1.317712
C14	C15	1.403201
C14	C16	1.387702
C15	C17	1.393059
C16	C19	1.383757
C16	H29	1.080928
C17	C20	1.386511
C17	H30	1.080697
C18	C21	1.511088
C18	H33	1.094386
C18	H32	1.093686
C19	C20	1.386271
C19	H34	1.080801
C20	H35	1.082047
C21	H37	1.098841
C21	H36	1.092623
C24	H41	1.096894
C24	H39	1.095446
C24	H40	1.089547
C27	H42	1.089843
C27	H44	1.089617
C27	H43	1.086500
C28	H46	1.090695
C28	H47	1.089863
C28	H45	1.086369

Solvation input


CPCM Dielectric	-0.04883483Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1781.75070018	Eh
Nuclear Repulsion	3165.84252555	Eh
Electronic Energy	-4947.59322572	Eh
One Electron Energy	-8738.73990041	Eh
Two Electron Energy	3791.14667468	Eh
Potential Energy	-3557.06832876	Eh
Kinetic Energy	1775.31762859	Eh
Virial Ratio	2.00362362
Dispersion correction	-0.029441959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.01012	-3.66621	0.34391
y	13.16012	-10.97995	2.18017
z	15.72128	-12.43672	3.28456
μ [Debye]			10.05852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75070018	Eh
Final Single Point Energy	-1781.78014213
CPCM Dielectric	-0.04883483	Eh
Nuclear Repulsion	3165.84252555	Eh
Dispersion correction	-0.029441959	Eh

Report data

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