cinosulfuron_CONF145_gas

Title:	cinosulfuron_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426900
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_CONF145_gas
S	-2.279138	-1.585809	-0.134672
O	-1.531721	1.163241	-0.922261
O	-2.948674	-2.666310	0.545403
O	-2.045105	-1.643383	-1.560917
O	1.208166	1.910152	-1.694467
O	-1.312035	-1.017803	2.677747
O	2.859520	-1.159112	-2.029256
O	5.167648	0.495642	1.387056
N	-0.744304	-1.381870	0.498983
N	0.844646	-0.741503	2.070123
N	3.018229	-0.123404	1.787726
N	1.807528	-1.003129	-0.023366
N	4.034431	-0.317927	-0.337879
C	-3.097582	-0.080346	0.303379
C	-2.646172	1.155545	-0.179019
C	-4.214903	-0.163831	1.116765
C	-3.364749	2.298530	0.162725
C	-1.135672	2.378534	-1.522958
C	-4.923259	0.978902	1.446984
C	-4.492735	2.201340	0.963772
C	0.046552	2.156889	-2.431736
C	-0.491786	-1.061249	1.800250
C	1.918939	-0.621658	1.239993
C	2.374244	2.096550	-2.454968
C	2.892976	-0.819154	-0.763383
C	4.033823	0.002324	0.945982
C	1.651252	-1.687478	-2.563399
C	5.259244	0.872236	2.752330
H	-4.524041	-1.128238	1.492904
H	-3.053813	3.274405	-0.181114
H	0.030352	-1.326880	-0.167793
H	-0.875353	3.123405	-0.762149
H	-1.955530	2.783959	-2.127107
H	-5.795573	0.911330	2.080904
H	-5.033315	3.104264	1.215155
H	-0.170000	1.343833	-3.139643
H	0.151232	3.075522	-3.029326
H	1.008529	-0.460159	3.025398
H	3.232480	1.895572	-1.816593
H	2.426965	1.421375	-3.316958
H	2.452324	3.126008	-2.828038
H	1.850612	-1.862696	-3.616793
H	0.820110	-0.988893	-2.462496
H	1.378938	-2.630953	-2.089369
H	5.101080	0.022814	3.417010
H	4.540105	1.651245	3.005651
H	6.268669	1.252292	2.882546

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	1.768660
S1	N9	1.672969
S1	O4	1.446465
S1	O3	1.441618
O2	C18	1.412313
O2	C15	1.339578
O5	C24	1.404580
O5	C21	1.397781
O6	C22	1.201955
O7	C27	1.422811
O7	C25	1.311154
O8	C28	1.419220
O8	C26	1.312809
N9	C22	1.363766
N9	H31	1.023575
N10	C22	1.400400
N10	C23	1.362932
N10	H38	1.009239
N11	C23	1.325408
N11	C26	1.325055
N12	C25	1.326525
N12	C23	1.324390
N13	C26	1.323201
N13	C25	1.317271
C14	C15	1.401394
C14	C16	1.384548
C15	C17	1.392680
C16	C19	1.384432
C16	H29	1.080337
C17	C20	1.386894
C17	H30	1.080388
C18	C21	1.507534
C18	H33	1.096144
C18	H32	1.096097
C19	C20	1.383185
C19	H34	1.080441
C20	H35	1.081985
C21	H37	1.100890
C21	H36	1.099585
C24	H41	1.097753
C24	H40	1.096206
C24	H39	1.088340
C27	H44	1.090415
C27	H43	1.090413
C27	H42	1.086317
C28	H45	1.090107
C28	H46	1.090040
C28	H47	1.086433

Total SCF energy

	Value	Units
Total Energy	-1781.72035486	Eh
Nuclear Repulsion	3125.40543093	Eh
Electronic Energy	-4907.12578579	Eh
One Electron Energy	-8657.06037517	Eh
Two Electron Energy	3749.93458938	Eh
Potential Energy	-3557.08074319	Eh
Kinetic Energy	1775.36038832	Eh
Virial Ratio	2.00358235
Dispersion correction	-0.027652360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.14103	-6.38576	0.75527
y	17.94965	-15.56508	2.38457
z	-9.08451	8.93164	-0.15287
μ [Debye]			6.36971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.72035486	Eh
Final Single Point Energy	-1781.74800722
Nuclear Repulsion	3125.40543093	Eh
Dispersion correction	-0.027652360	Eh

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