bensulfuron_CONF579_gas

Title:	bensulfuron_CONF579_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427462
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_CONF579_gas
S	0.654060	-0.741509	-0.776977
O	-0.208420	-1.733221	-1.387450
O	1.790399	-1.134971	0.020507
O	3.743578	0.987350	-0.938651
O	5.151277	-0.738051	-1.053648
O	1.021694	1.710723	1.006611
O	-4.379949	-1.521220	1.083973
O	-4.676488	1.427896	4.658093
N	-0.420952	0.167628	0.143746
N	-1.000019	1.479664	1.974575
N	-2.694266	-0.038118	1.493657
N	-2.835343	1.457456	3.313231
C	1.187896	0.423505	-2.038038
C	2.120312	-0.276475	-2.983703
C	3.471784	-0.536159	-2.714979
C	1.569206	-0.762608	-4.165746
C	4.222134	-1.257969	-3.639546
C	2.330346	-1.457111	-5.089163
C	3.666554	-1.705387	-4.824435
C	4.206106	-0.131422	-1.476693
C	-0.040032	1.140219	1.030439
C	-2.229288	0.932460	2.263159
C	-3.880947	-0.543794	1.815247
C	-4.020059	0.948525	3.617718
C	-4.615158	-0.079002	2.893826
C	4.290045	1.373699	0.317587
C	-3.619417	-2.021158	-0.008276
C	-4.076979	2.464834	5.419138
H	1.625882	1.276786	-1.529368
H	0.279905	0.740035	-2.551381
H	0.518432	-0.593164	-4.362955
H	-1.347312	-0.250916	0.284225
H	5.258245	-1.470957	-3.416045
H	1.876233	-1.812589	-6.004382
H	4.273609	-2.253737	-5.532028
H	-0.712320	2.217235	2.600140
H	-5.578263	-0.488470	3.156449
H	3.762898	2.277584	0.604704
H	4.117952	0.603925	1.068398
H	5.358952	1.571752	0.241065
H	-2.664078	-2.437867	0.312465
H	-4.222318	-2.810714	-0.447599
H	-3.433594	-1.253699	-0.760848
H	-4.781968	2.688547	6.215200
H	-3.126819	2.151026	5.852034
H	-3.907883	3.360207	4.820448

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	1.797919
S1	N9	1.682234
S1	O2	1.449152
S1	O3	1.442934
O4	C26	1.423385
O4	C20	1.324791
O5	C20	1.200131
O6	C21	1.205531
O7	C27	1.421744
O7	C23	1.318759
O8	C28	1.419099
O8	C24	1.320256
N9	C21	1.370131
N9	H32	1.026185
N10	C21	1.388593
N10	C22	1.376160
N10	H36	1.009016
N11	C23	1.329413
N11	C22	1.323012
N12	C24	1.324868
N12	C22	1.321202
C13	C14	1.501217
C13	H30	1.090027
C13	H29	1.085664
C14	C15	1.402186
C14	C16	1.391858
C15	C20	1.495457
C15	C17	1.392429
C16	C18	1.383607
C16	H31	1.082464
C17	C19	1.383045
C17	H33	1.081130
C18	C19	1.384620
C18	H34	1.081762
C19	H35	1.081615
C23	C25	1.385074
C24	C25	1.390674
C25	H37	1.078984
C26	H40	1.089790
C26	H39	1.088984
C26	H38	1.085048
C27	H43	1.090820
C27	H41	1.090502
C27	H42	1.086229
C28	H46	1.090283
C28	H45	1.090265
C28	H44	1.086633

Total SCF energy

	Value	Units
Total Energy	-1764.50548587	Eh
Nuclear Repulsion	2913.60253529	Eh
Electronic Energy	-4678.10802116	Eh
One Electron Energy	-8210.33507940	Eh
Two Electron Energy	3532.22705824	Eh
Potential Energy	-3522.69954905	Eh
Kinetic Energy	1758.19406318	Eh
Virial Ratio	2.00358972
Dispersion correction	-0.024872854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.17721	1.02832	-2.14888
y	3.78342	-2.52268	1.26074
z	0.14028	0.02426	0.16454
μ [Debye]			6.34648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50548587	Eh
Final Single Point Energy	-1764.53035872
Nuclear Repulsion	2913.60253529	Eh
Dispersion correction	-0.024872854	Eh

Report data

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