cinosulfuron_CONF341_gas

Title:	cinosulfuron_CONF341_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426854
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_CONF341_gas
S	-2.451597	-1.480287	0.729031
O	-1.473348	1.246580	1.102658
O	-2.088798	-1.383501	2.122266
O	-3.233106	-2.588170	0.240363
O	1.351234	3.160864	2.247835
O	-1.795117	-1.468351	-2.193515
O	4.888371	-0.447153	-2.244703
O	2.962221	-0.766153	1.799029
N	-0.968928	-1.446305	-0.070431
N	0.429563	-1.249129	-1.933345
N	1.687216	-1.013036	0.001528
N	2.656963	-0.859939	-2.141578
N	3.995341	-0.592804	-0.217811
C	-3.223724	0.014666	0.178343
C	-2.641814	1.258332	0.456016
C	-4.416880	-0.073822	-0.517061
C	-3.290765	2.410088	0.023824
C	-0.765974	2.448045	1.320202
C	-5.063173	1.078993	-0.932776
C	-4.494737	2.310851	-0.658518
C	0.489871	2.066755	2.094610
C	-0.870136	-1.400481	-1.428724
C	1.623141	-1.036903	-1.318263
C	2.212099	3.370086	1.164149
C	3.805197	-0.642480	-1.532260
C	2.905009	-0.790101	0.490004
C	4.783088	-0.480068	-3.661149
C	4.220318	-0.522828	2.416918
H	-4.831256	-1.046910	-0.738213
H	-2.869983	3.387516	0.214364
H	-0.132036	-1.302986	0.498740
H	-1.361779	3.161530	1.899811
H	-0.514815	2.920872	0.362344
H	-5.995966	1.011206	-1.474070
H	-4.988049	3.217652	-0.982793
H	0.208714	1.724839	3.092480
H	0.982582	1.224794	1.593188
H	0.465596	-1.241397	-2.942082
H	2.855317	4.213939	1.410750
H	2.851548	2.498492	0.970047
H	1.688348	3.610647	0.230470
H	5.788912	-0.304779	-4.032210
H	4.115825	0.297562	-4.032943
H	4.425232	-1.446295	-4.016124
H	4.029898	-0.559270	3.485487
H	4.614819	0.456538	2.146798
H	4.953097	-1.281780	2.145166

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	1.770402
S1	N9	1.684815
S1	O3	1.442946
S1	O4	1.441165
O2	C18	1.411106
O2	C15	1.335514
O5	C21	1.400892
O5	C24	1.399728
O6	C22	1.202124
O7	C27	1.420735
O7	C25	1.311104
O8	C28	1.422604
O8	C26	1.310493
N9	C22	1.362652
N9	H31	1.022196
N10	C22	1.402415
N10	C23	1.359409
N10	H38	1.009410
N11	C26	1.330913
N11	C23	1.321561
N12	C23	1.333399
N12	C25	1.317952
N13	C25	1.329059
N13	C26	1.314820
C14	C15	1.400866
C14	C16	1.383849
C15	C17	1.390852
C16	C19	1.385459
C16	H29	1.080517
C17	C20	1.387439
C17	H30	1.081077
C18	C21	1.523889
C18	H33	1.097332
C18	H32	1.095441
C19	C20	1.384128
C19	H34	1.080600
C20	H35	1.082035
C21	H37	1.096853
C21	H36	1.091650
C24	H40	1.098293
C24	H41	1.097243
C24	H39	1.089325
C27	H43	1.090036
C27	H44	1.089799
C27	H42	1.086322
C28	H46	1.089841
C28	H47	1.089414
C28	H45	1.086015

Total SCF energy

	Value	Units
Total Energy	-1781.71849459	Eh
Nuclear Repulsion	3059.79580922	Eh
Electronic Energy	-4841.51430381	Eh
One Electron Energy	-8525.58469649	Eh
Two Electron Energy	3684.07039269	Eh
Potential Energy	-3557.06829143	Eh
Kinetic Energy	1775.34979684	Eh
Virial Ratio	2.00358729
Dispersion correction	-0.025364593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.39935	-13.26204	2.13730
y	19.89229	-17.98957	1.90272
z	0.34451	-1.56103	-1.21652
μ [Debye]			7.90346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71849459	Eh
Final Single Point Energy	-1781.74385918
Nuclear Repulsion	3059.79580922	Eh
Dispersion correction	-0.025364593	Eh

Report data

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