cinosulfuron_CONF125_gas

Title:	cinosulfuron_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426906
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_CONF125_gas
S	-2.368904	-1.639963	-0.278399
O	-1.474343	1.124107	-0.773870
O	-3.094719	-2.738706	0.306875
O	-2.050462	-1.628692	-1.689759
O	1.204709	3.233270	-1.801626
O	-1.520567	-1.262141	2.612009
O	2.861724	-1.059546	-1.914832
O	4.964972	0.276186	1.824778
N	-0.862636	-1.506389	0.443456
N	0.668499	-0.999696	2.120401
N	2.850589	-0.375358	1.989633
N	1.719949	-1.081349	0.048702
N	3.953695	-0.372304	-0.101654
C	-3.195245	-0.142363	0.176034
C	-2.671861	1.108017	-0.177689
C	-4.404843	-0.244134	0.842431
C	-3.405166	2.248472	0.132951
C	-0.847932	2.360648	-1.049104
C	-5.127932	0.896871	1.147439
C	-4.624182	2.133712	0.784738
C	0.543097	2.031219	-1.551219
C	-0.662410	-1.270979	1.771640
C	1.781127	-0.816121	1.354721
C	2.530933	3.042377	-2.209168
C	2.832775	-0.838878	-0.623369
C	3.900822	-0.172517	1.205306
C	1.713605	-1.625125	-2.540539
C	6.135907	0.530919	1.060493
H	-4.773472	-1.219671	1.125195
H	-3.039356	3.231443	-0.128481
H	-0.060834	-1.429946	-0.185811
H	-0.778612	2.975534	-0.144983
H	-1.406207	2.923835	-1.804842
H	-6.072319	0.816820	1.666446
H	-5.180225	3.033093	1.014064
H	1.066112	1.436839	-0.788750
H	0.473995	1.409793	-2.456607
H	0.796400	-0.798730	3.101975
H	2.974585	4.023380	-2.371256
H	3.124409	2.512287	-1.452749
H	2.599274	2.472003	-3.143769
H	1.476056	-2.606575	-2.129709
H	1.975278	-1.728200	-3.589486
H	0.835124	-0.985435	-2.449800
H	6.877005	0.881851	1.772979
H	5.963236	1.296318	0.303894
H	6.498124	-0.369981	0.566036

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	1.769789
S1	N9	1.675637
S1	O4	1.446883
S1	O3	1.441038
O2	C18	1.413216
O2	C15	1.337812
O5	C24	1.400500
O5	C21	1.394762
O6	C22	1.201138
O7	C27	1.424628
O7	C25	1.310500
O8	C28	1.421305
O8	C26	1.310532
N9	C22	1.363665
N9	H31	1.022109
N10	C22	1.402336
N10	C23	1.363051
N10	H38	1.010066
N11	C26	1.326387
N11	C23	1.319520
N12	C23	1.334082
N12	C25	1.322442
N13	C26	1.323199
N13	C25	1.321491
C14	C15	1.400893
C14	C16	1.384763
C15	C17	1.390996
C16	C19	1.384839
C16	H29	1.080516
C17	C20	1.387082
C17	H30	1.080924
C18	C21	1.515125
C18	H32	1.095593
C18	H33	1.095441
C19	C20	1.383868
C19	H34	1.080575
C20	H35	1.081971
C21	H37	1.100306
C21	H36	1.099178
C24	H40	1.097897
C24	H41	1.097031
C24	H39	1.088791
C27	H44	1.090489
C27	H42	1.090163
C27	H43	1.085996
C28	H46	1.089997
C28	H47	1.089637
C28	H45	1.086285

Total SCF energy

	Value	Units
Total Energy	-1781.71987061	Eh
Nuclear Repulsion	3095.85521338	Eh
Electronic Energy	-4877.57508399	Eh
One Electron Energy	-8597.16325508	Eh
Two Electron Energy	3719.58817109	Eh
Potential Energy	-3557.07105361	Eh
Kinetic Energy	1775.35118299	Eh
Virial Ratio	2.00358728
Dispersion correction	-0.027358004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.54809	-10.93182	1.61627
y	17.50696	-15.81407	1.69289
z	-11.43223	10.85289	-0.57934
μ [Debye]			6.12876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71987061	Eh
Final Single Point Energy	-1781.74722862
Nuclear Repulsion	3095.85521338	Eh
Dispersion correction	-0.027358004	Eh

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