bensulfuron_CONF515_gas

Title:	bensulfuron_CONF515_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427479
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_CONF515_gas
S	1.585765	-2.083969	-0.655176
O	1.064212	-1.690056	-1.951417
O	1.997891	-3.437253	-0.391485
O	1.723987	0.889627	-3.688623
O	3.580577	-0.112765	-2.957199
O	1.285069	-2.218560	2.375152
O	-2.867889	0.991818	-1.038620
O	-4.675936	0.904474	3.240496
N	0.350530	-1.625131	0.378559
N	-0.747885	-1.237056	2.383104
N	-1.816623	-0.146211	0.633746
N	-2.710730	-0.171799	2.816207
C	2.929623	-0.971680	-0.198287
C	2.473703	0.453140	-0.237301
C	2.248555	1.148825	-1.431222
C	2.170878	1.078684	0.967673
C	1.729603	2.439565	-1.388584
C	1.670664	2.369899	1.004503
C	1.447579	3.053105	-0.179115
C	2.602157	0.552319	-2.751853
C	0.380157	-1.737314	1.740258
C	-1.801692	-0.489934	1.910858
C	-2.831919	0.604354	0.220948
C	-3.728535	0.559633	2.386623
C	-3.852584	0.996738	1.072111
C	1.945110	0.349270	-4.985899
C	-1.782598	0.645683	-1.892953
C	-4.571563	0.460660	4.583926
H	3.734035	-1.192826	-0.898944
H	3.242720	-1.272597	0.801306
H	2.332007	0.540603	1.893784
H	-0.408810	-1.068262	-0.027732
H	1.552148	2.976991	-2.309950
H	1.453443	2.836939	1.955755
H	1.055836	4.061251	-0.164607
H	-0.759167	-1.402614	3.378168
H	-4.682630	1.600948	0.740171
H	2.888596	0.692751	-5.410433
H	1.943235	-0.739896	-4.961313
H	1.121098	0.701599	-5.600207
H	-0.833979	1.038780	-1.525361
H	-1.692148	-0.433046	-2.025205
H	-2.009576	1.101658	-2.852414
H	-4.570727	-0.627537	4.651739
H	-3.670636	0.839351	5.067309
H	-5.448070	0.854617	5.091320

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	1.803299
S1	N9	1.674797
S1	O2	1.451698
S1	O3	1.439013
O4	C26	1.422605
O4	C20	1.327591
O5	C20	1.200754
O6	C21	1.205634
O7	C27	1.423921
O7	C23	1.318307
O8	C28	1.418686
O8	C24	1.321205
N9	C21	1.366633
N9	H32	1.025560
N10	C21	1.391398
N10	C22	1.375397
N10	H36	1.008806
N11	C23	1.328373
N11	C22	1.322643
N12	C24	1.324939
N12	C22	1.321823
C13	C14	1.496495
C13	H30	1.089847
C13	H29	1.089451
C14	C15	1.400042
C14	C16	1.391032
C15	C20	1.491617
C15	C17	1.391811
C16	C18	1.385210
C16	H31	1.083132
C17	C19	1.385202
C17	H33	1.081310
C18	C19	1.384734
C18	H34	1.081754
C19	H35	1.081680
C23	C25	1.385713
C24	C25	1.390824
C25	H37	1.078995
C26	H38	1.090126
C26	H39	1.089445
C26	H40	1.086511
C27	H41	1.090654
C27	H42	1.090563
C27	H43	1.086277
C28	H44	1.090308
C28	H45	1.090291
C28	H46	1.086699

Total SCF energy

	Value	Units
Total Energy	-1764.50701312	Eh
Nuclear Repulsion	3061.75034708	Eh
Electronic Energy	-4826.25736020	Eh
One Electron Energy	-8506.00594978	Eh
Two Electron Energy	3679.74858958	Eh
Potential Energy	-3522.70197604	Eh
Kinetic Energy	1758.19496292	Eh
Virial Ratio	2.00359007
Dispersion correction	-0.028761484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.45884	3.85060	-1.60825
y	11.37390	-9.05605	2.31785
z	-2.20007	2.73659	0.53652
μ [Debye]			7.29931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50701312	Eh
Final Single Point Energy	-1764.53577461
Nuclear Repulsion	3061.75034708	Eh
Dispersion correction	-0.028761484	Eh

Report data

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