bensulfuron_CONF534_octanol

Title:	bensulfuron_CONF534_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427418
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
bensulfuron_CONF534_octanol
S	1.606383	-1.219057	0.184692
O	2.229924	-2.400650	0.744606
O	2.129120	0.089342	0.535934
O	2.338263	2.786271	-1.859073
O	0.684611	1.301086	-1.837580
O	-0.578555	-3.229790	0.001848
O	-1.834517	2.471371	2.291126
O	-5.808119	0.118096	2.758572
N	0.007606	-1.135722	0.653331
N	-2.150549	-1.927284	0.965763
N	-1.962780	0.289123	1.637314
N	-3.978901	-0.911736	1.861618
C	1.537677	-1.405782	-1.613022
C	2.750041	-0.787031	-2.238254
C	2.904435	0.596767	-2.422383
C	3.776016	-1.638658	-2.630923
C	4.068266	1.076423	-3.021345
C	4.928448	-1.150512	-3.227027
C	5.070893	0.211679	-3.428852
C	1.850710	1.565520	-2.006025
C	-0.874695	-2.167956	0.507810
C	-2.710674	-0.793696	1.513360
C	-2.541944	1.364439	2.160182
C	-4.542222	0.166506	2.387607
C	-3.863709	1.366622	2.570701
C	1.425089	3.827288	-1.520299
C	-0.487192	2.483079	1.827154
C	-6.536841	-1.091277	2.574950
H	0.610330	-0.957311	-1.956315
H	1.500730	-2.477501	-1.801078
H	3.666088	-2.704307	-2.474862
H	-0.348407	-0.243950	1.021469
H	4.198634	2.136567	-3.184413
H	5.709242	-1.834275	-3.532508
H	5.961179	0.606593	-3.899582
H	-2.784153	-2.709120	0.863600
H	-4.336599	2.239754	2.995887
H	0.600631	3.892081	-2.230188
H	1.025805	3.690782	-0.515259
H	1.999308	4.748764	-1.551187
H	-0.427799	2.249931	0.763091
H	-0.130034	3.495997	1.993623
H	0.141116	1.793258	2.392195
H	-6.593494	-1.373958	1.523504
H	-6.106023	-1.914699	3.145077
H	-7.538929	-0.888053	2.944061

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	C13	1.808691
S1	N9	1.668129
S1	O3	1.452079
S1	O2	1.448609
O4	C26	1.425612
O4	C20	1.322700
O5	C20	1.207512
O6	C21	1.212925
O7	C27	1.425023
O7	C23	1.320189
O8	C28	1.423845
O8	C24	1.320020
N9	C21	1.365701
N9	H32	1.028362
N10	C22	1.377906
N10	C21	1.376752
N10	H36	1.011513
N11	C23	1.328581
N11	C22	1.321820
N12	C24	1.325368
N12	C22	1.320461
C13	C14	1.497863
C13	H30	1.088720
C13	H29	1.085794
C14	C15	1.404506
C14	C16	1.389994
C15	C20	1.490695
C15	C17	1.394033
C16	C18	1.386263
C16	H31	1.082611
C17	C19	1.385318
C17	H33	1.080506
C18	C19	1.384409
C18	H34	1.081892
C19	H35	1.081736
C23	C25	1.384050
C24	C25	1.390749
C25	H37	1.080170
C26	H39	1.090031
C26	H38	1.089895
C26	H40	1.086186
C27	H41	1.090924
C27	H43	1.090823
C27	H42	1.086866
C28	H45	1.090263
C28	H44	1.090255
C28	H46	1.087071

Solvation input


CPCM Dielectric	-0.04134080Eh
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	-1764.53251987	Eh
Nuclear Repulsion	2953.80794760	Eh
Electronic Energy	-4718.34046747	Eh
One Electron Energy	-8291.83132800	Eh
Two Electron Energy	3573.49086053	Eh
Potential Energy	-3522.67465691	Eh
Kinetic Energy	1758.14213704	Eh
Virial Ratio	2.00363474
Dispersion correction	-0.025073057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.90703	1.53246	-1.37457
y	9.97358	-8.02662	1.94695
z	-3.77707	2.77305	-1.00402
μ [Debye]			6.57345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53251987	Eh
Final Single Point Energy	-1764.55759293
CPCM Dielectric	-0.0413408	Eh
Nuclear Repulsion	2953.8079476	Eh
Dispersion correction	-0.025073057	Eh

Report data

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