bensulfuron_CONF467_gas

Title:	bensulfuron_CONF467_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427504
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_CONF467_gas
S	2.255878	-1.506242	-0.695377
O	2.610407	-0.294296	-1.411058
O	2.933345	-2.748573	-0.953919
O	3.763578	1.305241	0.801519
O	2.520921	2.815214	-0.271025
O	0.188892	-3.516288	0.241609
O	-5.158394	0.499983	0.438846
O	-1.478429	2.172574	-1.836458
N	0.608538	-1.636472	-0.986760
N	-1.543523	-2.171162	-0.290009
N	-3.351968	-0.841935	0.063833
N	-1.485510	0.006524	-1.107171
C	2.323572	-1.176935	1.085505
C	1.332654	-0.122507	1.476276
C	1.432948	1.230328	1.119843
C	0.180845	-0.549805	2.133370
C	0.368788	2.089234	1.383982
C	-0.861001	0.317822	2.416260
C	-0.773200	1.643348	2.026057
C	2.611571	1.859494	0.451288
C	-0.197326	-2.518053	-0.311968
C	-2.141701	-0.940557	-0.458640
C	-3.945356	0.335839	-0.061421
C	-2.086968	1.188006	-1.210939
C	-3.350820	1.422153	-0.689320
C	4.926987	1.773226	0.127619
C	-5.783961	-0.603478	1.072844
C	-0.207401	1.938444	-2.433781
H	3.361416	-0.917017	1.284573
H	2.107377	-2.126352	1.574472
H	0.096385	-1.591114	2.419203
H	0.155773	-0.779363	-1.326500
H	0.445431	3.124327	1.080487
H	-1.741588	-0.047439	2.927672
H	-1.586585	2.328765	2.221084
H	-2.117395	-2.839849	0.201806
H	-3.844285	2.377202	-0.783682
H	5.755606	1.196552	0.529162
H	4.849457	1.602916	-0.945582
H	5.097470	2.833390	0.312413
H	-5.916844	-1.442303	0.389068
H	-5.217979	-0.948934	1.938654
H	-6.756565	-0.242801	1.396814
H	0.070360	2.876297	-2.905451
H	0.550786	1.680856	-1.697114
H	-0.260743	1.154529	-3.190205

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	1.812337
S1	N9	1.677973
S1	O2	1.451449
S1	O3	1.438469
O4	C26	1.423612
O4	C20	1.325511
O5	C20	1.201397
O6	C21	1.205025
O7	C27	1.418067
O7	C23	1.322373
O8	C28	1.423771
O8	C24	1.315663
N9	C21	1.371840
N9	H32	1.027159
N10	C21	1.390346
N10	C22	1.378638
N10	H36	1.009135
N11	C23	1.324745
N11	C22	1.321912
N12	C24	1.329819
N12	C22	1.322173
C13	C14	1.498812
C13	H30	1.089597
C13	H29	1.088258
C14	C15	1.402593
C14	C16	1.393205
C15	C20	1.493977
C15	C17	1.392812
C16	C18	1.385008
C16	H31	1.083124
C17	C19	1.383912
C17	H33	1.081388
C18	C19	1.384553
C18	H34	1.081846
C19	H35	1.081401
C23	C25	1.388455
C24	C25	1.387167
C25	H37	1.079134
C26	H40	1.089569
C26	H39	1.089393
C26	H38	1.086462
C27	H42	1.090551
C27	H41	1.090337
C27	H43	1.086740
C28	H46	1.090663
C28	H45	1.088061
C28	H44	1.085906

Total SCF energy

	Value	Units
Total Energy	-1764.50380281	Eh
Nuclear Repulsion	3170.05117989	Eh
Electronic Energy	-4934.55498270	Eh
One Electron Energy	-8722.43167762	Eh
Two Electron Energy	3787.87669492	Eh
Potential Energy	-3522.69904909	Eh
Kinetic Energy	1758.19524628	Eh
Virial Ratio	2.00358809
Dispersion correction	-0.033625506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.59893	2.98634	-1.61259
y	8.02293	-7.07944	0.94349
z	5.03599	-3.82584	1.21015
μ [Debye]			5.65805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50380281	Eh
Final Single Point Energy	-1764.53742832
Nuclear Repulsion	3170.05117989	Eh
Dispersion correction	-0.033625506	Eh

Report data

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