cinosulfuron_CONF162_gas

Title:	cinosulfuron_CONF162_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426890
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_CONF162_gas
S	-2.140520	-1.140637	0.770682
O	-1.844106	1.778977	1.101548
O	-1.763440	-0.872809	2.137998
O	-2.714794	-2.411375	0.401012
O	0.756056	3.210418	1.863282
O	-1.584467	-1.195532	-2.167864
O	5.173056	-1.103046	-2.417836
O	3.332145	-0.828090	1.668498
N	-0.706722	-0.914161	-0.086797
N	0.652902	-1.035175	-1.986180
N	1.985210	-0.912846	-0.091469
N	2.907689	-1.070296	-2.254529
N	4.323767	-0.972682	-0.370971
C	-3.199753	0.129684	0.144452
C	-2.958838	1.479939	0.430103
C	-4.311262	-0.255629	-0.587770
C	-3.878586	2.426504	-0.014916
C	-1.690194	3.073737	1.652103
C	-5.216701	0.693876	-1.028565
C	-4.994783	2.028225	-0.733833
C	-0.460161	3.104141	2.538474
C	-0.636199	-1.066382	-1.439675
C	1.882986	-1.004487	-1.405580
C	1.221419	2.028176	1.265272
C	4.092923	-1.047704	-1.676985
C	3.235735	-0.908211	0.364152
C	5.023530	-1.184392	-3.828085
C	4.629452	-0.815800	2.250751
H	-4.463452	-1.301847	-0.808971
H	-3.729574	3.478044	0.185264
H	0.155581	-0.829551	0.455920
H	-2.568125	3.325435	2.259421
H	-1.595791	3.828880	0.863031
H	-6.084113	0.391527	-1.597613
H	-5.695786	2.780611	-1.070686
H	-0.540053	3.997139	3.164082
H	-0.483688	2.232907	3.208839
H	0.661006	-1.120929	-2.991894
H	0.707746	1.793141	0.328548
H	2.279545	2.171514	1.046166
H	1.123332	1.162848	1.930094
H	4.475279	-2.078596	-4.124011
H	6.033227	-1.227202	-4.226236
H	4.509160	-0.310947	-4.228643
H	5.181176	-1.726193	2.018483
H	4.465419	-0.748810	3.322326
H	5.212072	0.040666	1.912551

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	1.768574
S1	N9	1.685924
S1	O3	1.443424
S1	O4	1.442644
O2	C18	1.415346
O2	C15	1.335249
O5	C24	1.404235
O5	C21	1.395121
O6	C22	1.202560
O7	C27	1.420485
O7	C25	1.310958
O8	C28	1.422032
O8	C26	1.310356
N9	C22	1.363240
N9	H31	1.022383
N10	C22	1.400508
N10	C23	1.360568
N10	H38	1.009396
N11	C26	1.330949
N11	C23	1.321263
N12	C23	1.332314
N12	C25	1.318654
N13	C25	1.328379
N13	C26	1.314677
C14	C15	1.401009
C14	C16	1.385665
C15	C17	1.392826
C16	C19	1.384081
C16	H29	1.080122
C17	C20	1.386133
C17	H30	1.080746
C18	C21	1.516430
C18	H32	1.096791
C18	H33	1.096261
C19	C20	1.384414
C19	H34	1.080571
C20	H35	1.082109
C21	H37	1.099541
C21	H36	1.093258
C24	H41	1.095629
C24	H39	1.093871
C24	H40	1.090038
C27	H44	1.089922
C27	H42	1.089840
C27	H43	1.086207
C28	H47	1.089660
C28	H45	1.089570
C28	H46	1.086125

Total SCF energy

	Value	Units
Total Energy	-1781.71964894	Eh
Nuclear Repulsion	3039.68483108	Eh
Electronic Energy	-4821.40448002	Eh
One Electron Energy	-8485.89049334	Eh
Two Electron Energy	3664.48601332	Eh
Potential Energy	-3557.07804168	Eh
Kinetic Energy	1775.35839274	Eh
Virial Ratio	2.00358308
Dispersion correction	-0.025621933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.00996	-7.64215	1.36781
y	15.19953	-13.80831	1.39122
z	2.58411	-3.40508	-0.82097
μ [Debye]			5.38022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71964894	Eh
Final Single Point Energy	-1781.74527087
Nuclear Repulsion	3039.68483108	Eh
Dispersion correction	-0.025621933	Eh

Report data

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