mesosulfuron_CONF281_gas

Title:	mesosulfuron_CONF281_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428925
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_CONF281_gas
S	-0.538066	1.838634	1.353038
S	5.053029	-0.086571	-0.766531
O	-1.746285	2.551364	0.995483
O	0.132188	2.087983	2.603213
O	-1.585282	3.101503	-2.414633
O	6.156643	-0.886634	-0.275608
O	5.055858	0.458416	-2.112478
O	-1.791919	1.043669	-1.563158
O	1.079011	-0.656094	1.685674
O	-3.487007	-5.550482	0.652579
O	-5.048597	-1.193154	0.300546
N	4.866245	1.166644	0.326004
N	-0.976362	0.231532	1.267365
N	-0.641369	-2.065962	1.326397
N	-2.061558	-3.803277	0.993451
N	-2.858138	-1.588340	0.811684
C	0.652200	2.049988	0.045075
C	2.953796	2.399554	-0.558724
C	4.404324	2.455947	-0.162302
C	1.984146	2.138904	0.403904
C	0.249999	2.234512	-1.278877
C	2.561019	2.579875	-1.874725
C	1.220963	2.515707	-2.228075
C	-1.160109	2.049563	-1.735324
C	3.553124	-1.018575	-0.559938
C	-0.096001	-0.798014	1.447825
C	-1.916707	-2.490027	1.030383
C	-2.913905	3.043888	-2.921392
C	-3.275941	-4.247328	0.706666
C	-4.071543	-2.049318	0.524728
C	-4.352365	-3.404772	0.455862
C	-2.399168	-6.423616	0.910536
C	-4.764736	0.200043	0.339622
H	4.524802	3.156744	0.665671
H	5.006175	2.833424	-0.993367
H	2.273108	1.996536	1.436314
H	3.306513	2.763331	-2.637065
H	0.935886	2.665700	-3.260551
H	5.653190	1.200132	0.960078
H	-1.925959	0.006597	0.952592
H	3.455372	-1.325944	0.476722
H	3.624702	-1.888596	-1.210954
H	2.697595	-0.412416	-0.844063
H	-3.070419	3.978375	-3.452196
H	-3.638234	2.961260	-2.111072
H	-3.049129	2.206257	-3.605629
H	-5.337297	-3.778660	0.222892
H	-2.800745	-7.428641	0.812832
H	-2.000452	-6.287636	1.916190
H	-1.589128	-6.284802	0.194041
H	-4.408906	0.516075	1.321214
H	-4.030747	0.484244	-0.414108
H	-5.709445	0.694416	0.130220
H	0.023020	-2.810473	1.473933

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	1.781059
S1	N13	1.667999
S1	O3	1.447627
S1	O4	1.440261
S2	C25	1.777928
S2	N12	1.673042
S2	O7	1.452099
S2	O6	1.448817
O5	C28	1.423153
O5	C24	1.322426
O8	C24	1.200270
O9	C26	1.207214
O10	C32	1.418555
O10	C29	1.321244
O11	C33	1.422358
O11	C30	1.318298
N12	C19	1.454000
N12	H39	1.011165
N13	C26	1.366589
N13	H40	1.025384
N14	C26	1.385591
N14	C27	1.376206
N14	H54	1.008700
N15	C29	1.324444
N15	C27	1.321730
N16	C30	1.329359
N16	C27	1.321802
C17	C21	1.395945
C17	C20	1.382297
C18	C19	1.504780
C18	C20	1.390975
C18	C22	1.385153
C19	H35	1.093336
C19	H34	1.091408
C20	H36	1.081498
C21	C24	1.493638
C21	C23	1.386657
C22	C23	1.387344
C22	H37	1.081933
C23	H38	1.081561
C25	H42	1.088982
C25	H43	1.086317
C25	H41	1.085677
C28	H45	1.089999
C28	H46	1.089996
C28	H44	1.086055
C29	C31	1.389781
C30	C31	1.385951
C31	H47	1.078962
C32	H49	1.090323
C32	H50	1.090321
C32	H48	1.086686
C33	H51	1.090878
C33	H52	1.089779
C33	H53	1.086614

Total SCF energy

	Value	Units
Total Energy	-2407.83894354	Eh
Nuclear Repulsion	4134.19487496	Eh
Electronic Energy	-6542.03381849	Eh
One Electron Energy	-11530.96104137	Eh
Two Electron Energy	4988.92722288	Eh
Potential Energy	-4807.53164340	Eh
Kinetic Energy	2399.69269987	Eh
Virial Ratio	2.00339470
Dispersion correction	-0.034011884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.11643	4.56789	-1.54854
y	-4.39868	4.13951	-0.25917
z	-7.83576	6.90775	-0.92801
μ [Debye]			4.63581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.83894354	Eh
Final Single Point Energy	-2407.87295542
Nuclear Repulsion	4134.19487496	Eh
Dispersion correction	-0.034011884	Eh

Report data

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