mesosulfuron_CONF294_gas

Title:	mesosulfuron_CONF294_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428914
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_CONF294_gas
S	-0.530287	1.808287	1.403653
S	5.136855	-0.009420	-0.632424
O	-1.728675	2.544585	1.061704
O	0.160095	2.044663	2.645866
O	-1.559513	2.925819	-2.491403
O	6.275166	-0.745189	-0.121033
O	5.113317	0.491700	-1.995099
O	-1.795115	0.958922	-1.457236
O	1.049710	-0.726903	1.646609
O	-3.635350	-5.471039	0.433474
O	-5.120858	-1.072400	0.429770
N	4.899173	1.270776	0.419460
N	-1.000750	0.211547	1.327092
N	-0.708719	-2.090000	1.279890
N	-2.168671	-3.777651	0.861363
N	-2.927818	-1.543251	0.854752
C	0.652187	2.005706	0.083811
C	2.948029	2.406101	-0.517259
C	4.392835	2.524826	-0.113819
C	1.980825	2.131560	0.444168
C	0.250710	2.163167	-1.245018
C	2.556986	2.554190	-1.837294
C	1.220538	2.450402	-2.194301
C	-1.151354	1.940669	-1.707728
C	3.677939	-0.994134	-0.387016
C	-0.134310	-0.838214	1.438875
C	-1.997542	-2.472979	0.985570
C	-2.867223	2.808151	-3.040234
C	-3.398226	-4.178913	0.575261
C	-4.156245	-1.960630	0.568115
C	-4.464778	-3.302710	0.412310
C	-2.555256	-6.378002	0.584469
C	-4.806704	0.308286	0.564677
H	4.481018	3.256365	0.691432
H	4.986121	2.897969	-0.953012
H	2.269272	2.011327	1.479544
H	3.300743	2.745305	-2.599416
H	0.937452	2.575900	-3.230357
H	5.684872	1.357053	1.050202
H	-1.960916	0.010543	1.027528
H	3.779668	-1.880123	-1.011930
H	2.796336	-0.431561	-0.680745
H	3.599772	-1.274411	0.658963
H	-2.963538	1.918573	-3.662911
H	-3.015975	3.696602	-3.646840
H	-3.622359	2.773986	-2.254990
H	-5.462031	-3.642175	0.178989
H	-2.977711	-7.366046	0.422515
H	-2.120168	-6.327772	1.582943
H	-1.767762	-6.195170	-0.147232
H	-5.747424	0.835202	0.429804
H	-4.408094	0.540883	1.553016
H	-4.094217	0.636115	-0.192367
H	-0.055071	-2.853070	1.368504

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	1.783032
S1	N13	1.666366
S1	O3	1.447480
S1	O4	1.440692
S2	C25	1.777167
S2	N12	1.673874
S2	O7	1.452088
S2	O6	1.448664
O5	C28	1.423084
O5	C24	1.323352
O8	C24	1.200417
O9	C26	1.207248
O10	C32	1.418444
O10	C29	1.321333
O11	C33	1.422388
O11	C30	1.318548
N12	C19	1.453756
N12	H39	1.011238
N13	C26	1.365728
N13	H40	1.025700
N14	C26	1.386431
N14	C27	1.376358
N14	H54	1.008655
N15	C29	1.324640
N15	C27	1.321696
N16	C30	1.328683
N16	C27	1.321711
C17	C21	1.397056
C17	C20	1.382380
C18	C19	1.504767
C18	C20	1.391114
C18	C22	1.384680
C19	H35	1.093375
C19	H34	1.091492
C20	H36	1.081509
C21	C24	1.493114
C21	C23	1.387158
C22	C23	1.387198
C22	H37	1.081910
C23	H38	1.081342
C25	H41	1.088964
C25	H42	1.086273
C25	H43	1.085697
C28	H44	1.090116
C28	H46	1.089957
C28	H45	1.086022
C29	C31	1.389899
C30	C31	1.385874
C31	H47	1.078976
C32	H50	1.090395
C32	H49	1.090310
C32	H48	1.086705
C33	H52	1.090782
C33	H53	1.090057
C33	H51	1.086639

Total SCF energy

	Value	Units
Total Energy	-2407.83890634	Eh
Nuclear Repulsion	4133.20458361	Eh
Electronic Energy	-6541.04348995	Eh
One Electron Energy	-11529.05174351	Eh
Two Electron Energy	4988.00825356	Eh
Potential Energy	-4807.53307837	Eh
Kinetic Energy	2399.69417203	Eh
Virial Ratio	2.00339407
Dispersion correction	-0.033938535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.14490	4.55440	-1.59050
y	-4.45838	4.17161	-0.28678
z	-8.26223	7.21392	-1.04831
μ [Debye]			4.89645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.83890634	Eh
Final Single Point Energy	-2407.87284488
Nuclear Repulsion	4133.20458361	Eh
Dispersion correction	-0.033938535	Eh

Report data

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