cinosulfuron_CONF322_gas

Title:	cinosulfuron_CONF322_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426858
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF322_gas
S	-2.279070	-1.576773	-0.055366
O	-1.557155	1.054956	1.020679
O	-1.988871	-1.821359	1.340449
O	-2.936232	-2.577594	-0.858010
O	0.961345	2.890806	2.831148
O	-1.420641	-0.613480	-2.791646
O	3.017631	-1.520594	1.602097
O	5.211691	0.110125	-1.963713
N	-0.770955	-1.233877	-0.698024
N	0.772280	-0.485725	-2.270076
N	3.019071	-0.185209	-2.129389
N	1.833676	-1.006528	-0.267430
N	4.160115	-0.713487	-0.128007
C	-3.167820	-0.060125	-0.250008
C	-2.718276	1.117432	0.359670
C	-4.336782	-0.076280	-0.991328
C	-3.480094	2.272800	0.220904
C	-1.031642	2.215748	1.626750
C	-5.092449	1.077244	-1.119450
C	-4.659040	2.241480	-0.509544
C	0.293985	1.806829	2.256945
C	-0.561983	-0.782089	-1.967979
C	1.910555	-0.564523	-1.523449
C	0.486364	3.271296	4.094091
C	2.990873	-1.070964	0.371563
C	4.106559	-0.276609	-1.374945
C	1.806931	-1.985940	2.187684
C	6.427085	0.045658	-1.229387
H	-4.647783	-0.992961	-1.471294
H	-3.165616	3.202640	0.673586
H	0.026778	-1.283249	-0.060865
H	-1.727227	2.602331	2.380919
H	-0.861087	3.005732	0.886407
H	-6.005663	1.064713	-1.696951
H	-5.238963	3.149943	-0.604792
H	0.116111	1.003522	2.986894
H	0.945059	1.403459	1.477388
H	0.910374	-0.147930	-3.211780
H	1.171391	4.019669	4.489680
H	-0.515331	3.716192	4.065775
H	0.458959	2.427322	4.794394
H	2.076779	-2.327280	3.182696
H	1.378743	-2.816069	1.625199
H	1.060297	-1.195615	2.268676
H	7.194800	0.409052	-1.906640
H	6.658642	-0.974495	-0.924207
H	6.393480	0.674695	-0.340142

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	C14	1.768611
S1	N9	1.674813
S1	O3	1.446491
S1	O4	1.441437
O2	C18	1.411001
O2	C15	1.337549
O5	C24	1.401929
O5	C21	1.396454
O6	C22	1.201728
O7	C27	1.423114
O7	C25	1.310380
O8	C28	1.421469
O8	C26	1.310545
N9	C22	1.364026
N9	H31	1.022148
N10	C22	1.399769
N10	C23	1.363573
N10	H38	1.009942
N11	C26	1.326714
N11	C23	1.319034
N12	C23	1.333740
N12	C25	1.323469
N13	C26	1.322341
N13	C25	1.320790
C14	C15	1.400156
C14	C16	1.384301
C15	C17	1.390862
C16	C19	1.384942
C16	H29	1.080460
C17	C20	1.387245
C17	H30	1.080935
C18	C21	1.523695
C18	H32	1.096383
C18	H33	1.096025
C19	C20	1.383934
C19	H34	1.080567
C20	H35	1.081983
C21	H36	1.099894
C21	H37	1.092847
C24	H41	1.097027
C24	H40	1.096416
C24	H39	1.088951
C27	H43	1.090343
C27	H44	1.090246
C27	H42	1.085993
C28	H47	1.089758
C28	H46	1.089709
C28	H45	1.086330

Total SCF energy

	Value	Units
Total Energy	-1781.71824333	Eh
Nuclear Repulsion	3047.38517563	Eh
Electronic Energy	-4829.10341896	Eh
One Electron Energy	-8500.52566472	Eh
Two Electron Energy	3671.42224575	Eh
Potential Energy	-3557.07308518	Eh
Kinetic Energy	1775.35484185	Eh
Virial Ratio	2.00358430
Dispersion correction	-0.025370890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.16611	-5.21178	0.95433
y	16.44681	-14.71784	1.72896
z	18.11268	-16.91081	1.20187
μ [Debye]			5.87619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71824333	Eh
Final Single Point Energy	-1781.74361422
Nuclear Repulsion	3047.38517563	Eh
Dispersion correction	-0.025370890	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License