bensulfuron_CONF470_gas

Title:	bensulfuron_CONF470_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427501
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_CONF470_gas
S	2.534179	-0.890618	1.630315
O	3.364594	-2.063064	1.694710
O	2.426027	0.011118	2.763087
O	0.469228	-0.827963	-3.005924
O	2.660635	-0.495023	-2.744035
O	1.246615	-2.587412	-0.527325
O	-4.603856	0.643067	-1.003284
O	-2.013610	1.677834	2.708007
N	0.932335	-1.295657	1.326848
N	-0.806812	-1.723692	-0.156864
N	-2.709976	-0.551773	-0.573009
N	-1.407843	-0.035974	1.325807
C	3.011212	0.071426	0.164166
C	1.905004	0.988253	-0.266480
C	1.126992	0.753065	-1.409581
C	1.566166	2.057853	0.559097
C	0.005353	1.543308	-1.656178
C	0.469124	2.857973	0.288083
C	-0.326760	2.589343	-0.813539
C	1.525657	-0.256812	-2.434174
C	0.528801	-1.920416	0.175255
C	-1.670180	-0.721659	0.225696
C	-3.544465	0.421556	-0.244029
C	-2.243529	0.949372	1.632344
C	-3.360300	1.239432	0.864942
C	0.746297	-1.828609	-3.980305
C	-4.806637	-0.184781	-2.137138
C	-0.910092	1.346374	3.540923
H	3.318437	-0.639568	-0.595838
H	3.896349	0.622359	0.490331
H	2.167918	2.258771	1.435361
H	0.239381	-0.683588	1.772051
H	-0.603474	1.350297	-2.528276
H	0.232008	3.685380	0.943663
H	-1.196219	3.197366	-1.022977
H	-1.066464	-2.169790	-1.023911
H	-4.047281	2.031421	1.120496
H	-0.221189	-2.183416	-4.325735
H	1.307510	-1.426067	-4.823454
H	1.305008	-2.654282	-3.541042
H	-5.722038	0.172715	-2.601109
H	-3.983323	-0.106989	-2.847944
H	-4.925491	-1.232104	-1.858276
H	-0.938159	2.059088	4.360542
H	-0.996515	0.336112	3.943020
H	0.042461	1.436930	3.019008

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	1.817328
S1	N9	1.679897
S1	O3	1.451894
S1	O2	1.438181
O4	C26	1.423895
O4	C20	1.330095
O5	C20	1.200389
O6	C21	1.205719
O7	C27	1.418477
O7	C23	1.322061
O8	C28	1.421748
O8	C24	1.319307
N9	C21	1.370887
N9	H32	1.026167
N10	C21	1.390275
N10	C22	1.376890
N10	H36	1.009056
N11	C23	1.323620
N11	C22	1.322107
N12	C24	1.327872
N12	C22	1.322584
C13	C14	1.499908
C13	H30	1.092419
C13	H29	1.085129
C14	C15	1.402603
C14	C16	1.392994
C15	C20	1.492842
C15	C17	1.394047
C16	C18	1.384609
C16	H31	1.081810
C17	C19	1.383665
C17	H33	1.080962
C18	C19	1.385339
C18	H34	1.081948
C19	H35	1.081441
C23	C25	1.390199
C24	C25	1.385719
C25	H37	1.079119
C26	H39	1.089908
C26	H40	1.089425
C26	H38	1.086848
C27	H42	1.090478
C27	H43	1.090310
C27	H41	1.086753
C28	H45	1.090770
C28	H46	1.089933
C28	H44	1.086519

Total SCF energy

	Value	Units
Total Energy	-1764.50144279	Eh
Nuclear Repulsion	3198.91991113	Eh
Electronic Energy	-4963.42135392	Eh
One Electron Energy	-8780.05409599	Eh
Two Electron Energy	3816.63274207	Eh
Potential Energy	-3522.69111742	Eh
Kinetic Energy	1758.18967463	Eh
Virial Ratio	2.00358992
Dispersion correction	-0.034381282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.50240	7.96371	-2.53869
y	6.13962	-4.72875	1.41087
z	-7.75769	6.74404	-1.01364
μ [Debye]			7.81907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50144279	Eh
Final Single Point Energy	-1764.53582407
Nuclear Repulsion	3198.91991113	Eh
Dispersion correction	-0.034381282	Eh

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