cinosulfuron_CONF80_gas

Title:	cinosulfuron_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426830
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_CONF80_gas
S	-2.375264	-1.719423	0.241689
O	-1.184827	0.462639	-1.289325
O	-3.194755	-2.407729	1.206179
O	-2.114655	-2.301848	-1.056922
O	0.188567	2.966968	-0.810817
O	-1.395057	-0.319855	2.746306
O	2.739429	-1.937069	-1.724372
O	4.957456	0.881941	0.983474
N	-0.833555	-1.488057	0.868916
N	0.758459	-0.283891	2.072932
N	2.885465	0.312062	1.535630
N	1.703313	-1.178240	0.147732
N	3.892229	-0.546282	-0.423865
C	-2.994088	-0.069211	0.078289
C	-2.322260	0.873920	-0.709787
C	-4.165447	0.255786	0.743406
C	-2.861013	2.152059	-0.816563
C	-0.522349	1.229019	-2.273583
C	-4.706913	1.521557	0.609303
C	-4.047429	2.458259	-0.169241
C	0.645938	1.998334	-1.701443
C	-0.578743	-0.689774	1.947397
C	1.813411	-0.392236	1.218981
C	1.215673	3.596963	-0.095410
C	2.767263	-1.207844	-0.636485
C	3.889436	0.185022	0.677784
C	1.561472	-2.683422	-2.017307
C	6.081221	0.811657	0.116055
H	-4.645315	-0.484657	1.366961
H	-2.347272	2.928051	-1.363154
H	-0.063179	-1.659764	0.219687
H	-1.211827	1.891053	-2.804502
H	-0.139489	0.514726	-3.006033
H	-5.623076	1.777026	1.122232
H	-4.448613	3.458582	-0.265643
H	1.331168	1.293764	-1.207742
H	1.206872	2.442828	-2.539326
H	0.922776	0.316186	2.868522
H	1.800034	2.884820	0.500677
H	1.908154	4.137482	-0.752948
H	0.755549	4.313989	0.582109
H	0.690517	-2.040565	-2.151280
H	1.341173	-3.411638	-1.236592
H	1.771308	-3.204739	-2.946554
H	5.840087	1.169130	-0.884889
H	6.465920	-0.204790	0.037403
H	6.833910	1.454743	0.563320

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	1.769984
S1	N9	1.680420
S1	O4	1.446902
S1	O3	1.440684
O2	C18	1.412437
O2	C15	1.341182
O5	C24	1.401302
O5	C21	1.393074
O6	C22	1.200610
O7	C27	1.424934
O7	C25	1.309978
O8	C28	1.421339
O8	C26	1.311415
N9	C22	1.365762
N9	H31	1.021989
N10	C22	1.403071
N10	C23	1.361578
N10	H38	1.009978
N11	C26	1.326649
N11	C23	1.321212
N12	C23	1.333229
N12	C25	1.322067
N13	C26	1.322287
N13	C25	1.322278
C14	C15	1.400683
C14	C16	1.385672
C15	C17	1.391149
C16	C19	1.383237
C16	H29	1.080440
C17	C20	1.385773
C17	H30	1.079285
C18	C21	1.511319
C18	H32	1.093409
C18	H33	1.092373
C19	C20	1.385085
C19	H34	1.080609
C20	H35	1.082076
C21	H37	1.101939
C21	H36	1.099863
C24	H40	1.097291
C24	H39	1.097244
C24	H41	1.088518
C27	H42	1.090769
C27	H43	1.090113
C27	H44	1.085957
C28	H45	1.089872
C28	H46	1.089653
C28	H47	1.086345

Total SCF energy

	Value	Units
Total Energy	-1781.71832921	Eh
Nuclear Repulsion	3156.11837977	Eh
Electronic Energy	-4937.83670898	Eh
One Electron Energy	-8718.11077791	Eh
Two Electron Energy	3780.27406893	Eh
Potential Energy	-3557.07787275	Eh
Kinetic Energy	1775.35954354	Eh
Virial Ratio	2.00358169
Dispersion correction	-0.029003617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.59534	-9.56992	2.02542
y	16.65157	-14.89720	1.75437
z	-11.97351	10.53292	-1.44059
μ [Debye]			7.73284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71832921	Eh
Final Single Point Energy	-1781.74733282
Nuclear Repulsion	3156.11837977	Eh
Dispersion correction	-0.029003617	Eh

Report data

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