cinosulfuron_CONF41_gas

Title:	cinosulfuron_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426846
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_CONF41_gas
S	-2.136504	-1.045732	-1.169959
O	-0.993062	1.286742	0.178589
O	-2.960220	-2.210142	-1.369676
O	-1.743007	-0.219076	-2.291749
O	-0.060189	3.682329	-1.345017
O	-1.474800	-2.587807	1.336162
O	3.168930	0.415026	-1.701957
O	5.122027	-1.450388	1.885809
N	-0.672072	-1.491730	-0.495718
N	0.739953	-2.165022	1.226833
N	2.956176	-1.813235	1.568220
N	1.897014	-0.844943	-0.300264
N	4.191680	-0.485158	0.053826
C	-2.899846	-0.049011	0.080400
C	-2.247273	1.077469	0.598518
C	-4.173627	-0.391853	0.500386
C	-2.920111	1.865403	1.527276
C	-0.215725	2.351967	0.690013
C	-4.834642	0.398138	1.426228
C	-4.203059	1.522317	1.928530
C	-0.458170	3.679215	-0.007316
C	-0.561768	-2.111368	0.717983
C	1.902111	-1.585571	0.808390
C	-1.064808	3.360326	-2.279740
C	3.069991	-0.324772	-0.627396
C	4.068732	-1.234149	1.135652
C	2.004961	0.656164	-2.488174
C	6.358949	-0.868568	1.496533
H	-4.641115	-1.282418	0.105237
H	-2.460588	2.747761	1.949613
H	0.154359	-1.006885	-0.855652
H	0.819194	2.046118	0.530476
H	-0.355133	2.461514	1.771604
H	-5.829493	0.132331	1.753639
H	-4.708458	2.148881	2.651505
H	-1.506713	3.989957	0.102600
H	0.147254	4.425587	0.518586
H	0.818165	-2.683351	2.090074
H	-1.971576	3.956060	-2.118264
H	-0.675042	3.607381	-3.266717
H	-1.340323	2.304046	-2.272765
H	1.552995	-0.270912	-2.840669
H	2.347320	1.235804	-3.340218
H	1.260329	1.233942	-1.940993
H	7.075023	-1.175229	2.253750
H	6.300004	0.219183	1.465233
H	6.681654	-1.226139	0.519041

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	1.771875
S1	N9	1.672745
S1	O4	1.447969
S1	O3	1.440224
O2	C18	1.414394
O2	C15	1.339097
O5	C24	1.409487
O5	C21	1.395651
O6	C22	1.201152
O7	C27	1.425170
O7	C25	1.308347
O8	C28	1.421276
O8	C26	1.311078
N9	C22	1.367183
N9	H31	1.023531
N10	C22	1.398672
N10	C23	1.364357
N10	H38	1.009934
N11	C26	1.326739
N11	C23	1.319176
N12	C23	1.333293
N12	C25	1.324186
N13	C25	1.322109
N13	C26	1.321534
C14	C15	1.401162
C14	C16	1.384358
C15	C17	1.391453
C16	C19	1.384995
C16	H29	1.080645
C17	C20	1.387324
C17	H30	1.080780
C18	C21	1.518761
C18	H33	1.096027
C18	H32	1.090896
C19	C20	1.383829
C19	H34	1.080546
C20	H35	1.081991
C21	H36	1.099129
C21	H37	1.095528
C24	H39	1.096906
C24	H41	1.091643
C24	H40	1.089531
C27	H42	1.089952
C27	H44	1.089822
C27	H43	1.085896
C28	H46	1.089797
C28	H47	1.089718
C28	H45	1.086361

Total SCF energy

	Value	Units
Total Energy	-1781.71832855	Eh
Nuclear Repulsion	3106.13811918	Eh
Electronic Energy	-4887.85644773	Eh
One Electron Energy	-8618.01898494	Eh
Two Electron Energy	3730.16253721	Eh
Potential Energy	-3557.07352369	Eh
Kinetic Energy	1775.35519514	Eh
Virial Ratio	2.00358415
Dispersion correction	-0.028071952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.32432	-2.34946	0.97486
y	22.41653	-20.45000	1.96653
z	-1.02409	2.06656	1.04248
μ [Debye]			6.17628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71832855	Eh
Final Single Point Energy	-1781.7464005
Nuclear Repulsion	3106.13811918	Eh
Dispersion correction	-0.028071952	Eh

Report data

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