foramsulfuron_CONF174_octanol

Title:	foramsulfuron_CONF174_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428064
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
foramsulfuron_CONF174_octanol
S	-1.162253	1.071066	-1.164112
O	-1.821226	0.917499	-2.442225
O	-0.688184	2.376993	-0.745050
O	0.335133	0.890613	1.929693
O	-0.815064	-1.818960	-1.720535
O	-5.377325	-1.634416	-1.894251
O	5.758810	-2.785242	-0.357726
O	4.165225	1.547084	0.127429
N	0.201327	0.123087	-1.123293
N	-0.926839	2.727979	2.334002
N	-5.243562	-1.682661	0.391573
N	1.388713	-1.866953	-1.243530
N	3.569679	-2.324472	-0.806459
N	2.762945	-0.122535	-0.554804
C	-2.212132	0.412156	0.104440
C	-1.952876	0.717309	1.435877
C	-3.289266	-0.364316	-0.291983
C	-4.140699	-0.884411	0.680908
C	-2.810837	0.185107	2.389817
C	-0.739401	1.475269	1.896400
C	-3.883224	-0.603562	2.022341
C	-2.099663	3.516971	2.023512
C	0.217775	3.485796	2.793408
C	0.183479	-1.219495	-1.387609
C	2.624508	-1.403415	-0.849639
C	-5.781429	-1.996165	-0.809637
C	4.770223	-1.912360	-0.427174
C	3.973229	0.277537	-0.177186
C	5.047736	-0.592164	-0.091481
C	5.499161	-4.145940	-0.691215
C	3.054329	2.441125	0.086204
H	-3.459643	-0.560764	-1.337179
H	-2.645144	0.392373	3.439022
H	-4.533215	-1.001847	2.791763
H	-5.733337	-2.061462	1.189093
H	-2.926915	2.897510	1.691016
H	-1.881990	4.241183	1.235436
H	-2.425651	4.062198	2.909277
H	0.932186	2.845800	3.303976
H	0.724889	3.987490	1.964262
H	-0.118517	4.247253	3.495754
H	1.351392	-2.856729	-1.448340
H	-6.667160	-2.634114	-0.688937
H	6.030606	-0.267335	0.217233
H	6.442959	-4.666838	-0.551876
H	5.179715	-4.254230	-1.727929
H	4.747098	-4.586651	-0.036545
H	2.272029	2.131779	0.778540
H	2.646117	2.532070	-0.921152
H	3.444121	3.407592	0.395626
H	1.071263	0.528628	-0.751680

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	C15	1.773593
S1	N9	1.661229
S1	O3	1.451137
S1	O2	1.446168
O4	C20	1.223746
O5	C24	1.211316
O6	C26	1.212662
O7	C30	1.424827
O7	C27	1.320625
O8	C31	1.426569
O8	C28	1.319622
N9	C24	1.368469
N9	H51	1.029247
N10	C23	1.447578
N10	C22	1.447214
N10	C20	1.340116
N11	C18	1.391842
N11	C26	1.352956
N11	H35	1.009657
N12	C25	1.377391
N12	C24	1.375700
N12	H42	1.011433
N13	C27	1.324764
N13	C25	1.320439
N14	C28	1.329451
N14	C25	1.321645
C15	C16	1.390344
C15	C17	1.385741
C16	C20	1.503032
C16	C19	1.389006
C17	C18	1.393540
C17	H32	1.077058
C18	C21	1.394493
C19	C21	1.380960
C19	H33	1.082240
C21	H34	1.083111
C22	H37	1.092213
C22	H38	1.090009
C22	H36	1.085648
C23	H40	1.093775
C23	H41	1.089128
C23	H39	1.086581
C26	H43	1.098211
C27	C29	1.390187
C28	C29	1.385024
C29	H44	1.080209
C30	H46	1.090206
C30	H47	1.090146
C30	H45	1.086970
C31	H49	1.090722
C31	H48	1.089503
C31	H50	1.087078

Solvation input


CPCM Dielectric	-0.06089384Eh
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	-1913.37570305	Eh
Nuclear Repulsion	3513.46660815	Eh
Electronic Energy	-5426.84231119	Eh
One Electron Energy	-9611.30415644	Eh
Two Electron Energy	4184.46184525	Eh
Potential Energy	-3819.77338697	Eh
Kinetic Energy	1906.39768393	Eh
Virial Ratio	2.00366032
Dispersion correction	-0.030690067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.31709	-4.71052	-0.39343
y	8.50657	-8.73671	-0.23014
z	15.42913	-11.19294	4.23618
μ [Debye]			10.82967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37570305	Eh
Final Single Point Energy	-1913.40639311
CPCM Dielectric	-0.06089384	Eh
Nuclear Repulsion	3513.46660815	Eh
Dispersion correction	-0.030690067	Eh

Report data

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