bensulfuron_CONF477_gas

Title:	bensulfuron_CONF477_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427494
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_CONF477_gas
S	1.233831	-2.678306	-0.503161
O	0.151169	-3.193721	-1.316359
O	2.111673	-3.558360	0.222633
O	3.071222	1.097982	-0.539067
O	1.176628	2.026490	0.190448
O	2.217426	-1.040590	1.875429
O	-3.450958	0.013774	-0.542861
O	-3.105940	2.934942	3.053244
N	0.463109	-1.614541	0.529639
N	0.206161	-0.085216	2.251902
N	-1.643337	-0.075400	0.845646
N	-1.452163	1.414816	2.662803
C	2.249348	-1.583938	-1.524206
C	1.394664	-0.593029	-2.251523
C	1.117003	0.694807	-1.775866
C	0.746416	-1.025642	-3.406485
C	0.182539	1.490466	-2.435817
C	-0.145809	-0.212992	-4.083008
C	-0.440027	1.048266	-3.588797
C	1.767173	1.329250	-0.591476
C	1.057462	-0.935759	1.561483
C	-1.016569	0.434675	1.892791
C	-2.805051	0.474670	0.511767
C	-2.617350	1.945153	2.326565
C	-3.363162	1.516490	1.233531
C	3.790600	1.664665	0.553987
C	-2.852628	-1.024276	-1.308657
C	-2.342136	3.405945	4.151919
H	2.756744	-2.258914	-2.217023
H	3.000560	-1.152962	-0.868469
H	0.939679	-2.023995	-3.775532
H	-0.503080	-1.351433	0.297857
H	-0.045349	2.471437	-2.041472
H	-0.623002	-0.572275	-4.984936
H	-1.149636	1.686041	-4.098223
H	0.658436	0.413270	3.003413
H	-4.307551	1.964666	0.966219
H	3.441527	1.266404	1.504433
H	4.827013	1.378848	0.402958
H	3.707671	2.750798	0.560180
H	-2.721841	-1.938329	-0.727885
H	-3.542185	-1.219682	-2.125317
H	-1.888844	-0.722423	-1.721070
H	-1.369424	3.783513	3.835336
H	-2.922439	4.215866	4.586081
H	-2.186195	2.628546	4.900352

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	1.808715
S1	N9	1.671013
S1	O2	1.448827
S1	O3	1.439402
O4	C26	1.425974
O4	C20	1.325434
O5	C20	1.202619
O6	C21	1.206262
O7	C27	1.421967
O7	C23	1.319796
O8	C28	1.418565
O8	C24	1.321539
N9	C21	1.370658
N9	H32	1.027847
N10	C21	1.387377
N10	C22	1.376342
N10	H36	1.008866
N11	C23	1.328018
N11	C22	1.322697
N12	C24	1.323622
N12	C22	1.320355
C13	C14	1.497122
C13	H29	1.092263
C13	H30	1.086301
C14	C15	1.400667
C14	C16	1.393311
C15	C20	1.492655
C15	C17	1.393496
C16	C18	1.383528
C16	H31	1.081783
C17	C19	1.382929
C17	H33	1.081548
C18	C19	1.386211
C18	H34	1.081791
C19	H35	1.081581
C23	C25	1.384854
C24	C25	1.390939
C25	H37	1.078975
C26	H40	1.089312
C26	H38	1.088031
C26	H39	1.085658
C27	H43	1.090908
C27	H41	1.090823
C27	H42	1.086557
C28	H44	1.090390
C28	H46	1.090330
C28	H45	1.086840

Total SCF energy

	Value	Units
Total Energy	-1764.50463277	Eh
Nuclear Repulsion	3143.02159804	Eh
Electronic Energy	-4907.52623081	Eh
One Electron Energy	-8668.80297247	Eh
Two Electron Energy	3761.27674166	Eh
Potential Energy	-3522.70091627	Eh
Kinetic Energy	1758.19628350	Eh
Virial Ratio	2.00358797
Dispersion correction	-0.031569380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.78431	1.26779	-0.51652
y	10.80932	-8.92276	1.88655
z	-2.73733	2.06147	-0.67586
μ [Debye]			5.26015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50463277	Eh
Final Single Point Energy	-1764.53620215
Nuclear Repulsion	3143.02159804	Eh
Dispersion correction	-0.031569380	Eh

Report data

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