mesosulfuron_CONF312_gas

Title:	mesosulfuron_CONF312_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428907
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N5O9S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
mesosulfuron_CONF312_gas
S	0.016288	0.592076	1.295134
S	5.550922	2.757550	0.237555
O	-1.006537	1.614769	1.357451
O	0.909822	0.372344	2.404252
O	-1.196865	3.012243	-1.852058
O	5.395443	3.290027	-1.102935
O	6.769850	2.953969	0.995114
O	-1.788891	0.905629	-1.392325
O	0.982226	-2.189425	0.772980
O	-4.806455	-5.622146	-0.025373
O	-5.212812	-1.048959	0.664058
N	5.287985	1.105890	0.197106
N	-0.819859	-0.807986	0.966393
N	-1.077061	-3.074943	0.531026
N	-2.937034	-4.346268	0.253980
N	-3.148284	-2.021244	0.601586
C	1.017263	0.881288	-0.149865
C	3.226858	0.886288	-1.098795
C	4.682527	0.522849	-0.989291
C	2.359385	0.565314	-0.060296
C	0.504104	1.530004	-1.274966
C	2.732359	1.566321	-2.198736
C	1.384215	1.882925	-2.287161
C	-0.955934	1.765121	-1.480548
C	4.190351	3.349920	1.221012
C	-0.210651	-2.017114	0.764983
C	-2.449374	-3.135112	0.462360
C	-2.552854	3.349428	-2.121155
C	-4.256066	-4.438555	0.181260
C	-4.470582	-2.130149	0.527206
C	-5.103107	-3.344450	0.313000
C	-3.956104	-6.749800	-0.156157
C	-4.570262	0.203972	0.865839
H	5.207616	0.793358	-1.909277
H	4.770474	-0.559359	-0.875265
H	2.740149	0.080855	0.828347
H	3.404446	1.866253	-2.992050
H	1.018284	2.410611	-3.157247
H	6.093839	0.612708	0.557529
H	-1.832562	-0.743985	0.819279
H	4.214754	2.868695	2.195156
H	3.249009	3.137502	0.720710
H	4.314034	4.425942	1.332998
H	-2.546230	4.393527	-2.420101
H	-3.170846	3.230070	-1.231261
H	-2.967773	2.740710	-2.924676
H	-6.176713	-3.433582	0.252952
H	-3.362692	-6.916172	0.743358
H	-3.279189	-6.650646	-1.005173
H	-4.616684	-7.597732	-0.316410
H	-3.978670	0.215979	1.782456
H	-3.928931	0.471380	0.026014
H	-5.373282	0.930755	0.954407
H	-0.611135	-3.959399	0.396074

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	C17	1.781465
S1	N13	1.663546
S1	O3	1.447741
S1	O4	1.441120
S2	C25	1.780237
S2	N12	1.672947
S2	O6	1.450730
S2	O7	1.448538
O5	C28	1.422959
O5	C24	1.323397
O8	C24	1.200136
O9	C26	1.205284
O10	C32	1.418381
O10	C29	1.321557
O11	C33	1.422470
O11	C30	1.318562
N12	C19	1.453979
N12	H39	1.011204
N13	C26	1.368828
N13	H40	1.025332
N14	C26	1.387229
N14	C27	1.375347
N14	H54	1.008743
N15	C29	1.324255
N15	C27	1.322170
N16	C30	1.328858
N16	C27	1.322332
C17	C21	1.396430
C17	C20	1.381721
C18	C19	1.504344
C18	C20	1.390688
C18	C22	1.384501
C19	H34	1.093283
C19	H35	1.091747
C20	H36	1.081373
C21	C24	1.493069
C21	C23	1.386971
C22	C23	1.387642
C22	H37	1.082131
C23	H38	1.081392
C25	H43	1.088881
C25	H42	1.086990
C25	H41	1.086798
C28	H46	1.090111
C28	H45	1.089987
C28	H44	1.086073
C29	C31	1.389928
C30	C31	1.385821
C31	H47	1.078972
C32	H48	1.090387
C32	H49	1.090355
C32	H50	1.086755
C33	H51	1.091014
C33	H52	1.090008
C33	H53	1.086692

Total SCF energy

	Value	Units
Total Energy	-2407.83785301	Eh
Nuclear Repulsion	4060.23118598	Eh
Electronic Energy	-6468.06903899	Eh
One Electron Energy	-11383.19220634	Eh
Two Electron Energy	4915.12316735	Eh
Potential Energy	-4807.52885252	Eh
Kinetic Energy	2399.69099951	Eh
Virial Ratio	2.00339496
Dispersion correction	-0.032643894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.89740	6.04706	-1.85034
y	-0.35629	-0.77652	-1.13281
z	-6.54355	5.14820	-1.39535
μ [Debye]			6.55667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.83785301	Eh
Final Single Point Energy	-2407.8704969
Nuclear Repulsion	4060.23118598	Eh
Dispersion correction	-0.032643894	Eh

Report data

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