cinosulfuron_CONF79_gas

Title:	cinosulfuron_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426831
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_CONF79_gas
S	-2.383901	-1.736065	-0.121405
O	-1.423324	0.823310	-1.200408
O	-3.158295	-2.684761	0.637204
O	-2.112377	-1.953784	-1.524522
O	1.381753	2.127650	-0.908227
O	-1.486834	-1.080104	2.688336
O	2.705772	-1.026709	-1.992138
O	4.918864	0.573013	1.578370
N	-0.858484	-1.578128	0.551579
N	0.681785	-0.815956	2.120528
N	2.829287	-0.117376	1.862883
N	1.661736	-1.008876	0.023879
N	3.852414	-0.218037	-0.264345
C	-3.086333	-0.130401	0.140313
C	-2.521377	1.007056	-0.453327
C	-4.205381	-0.033347	0.949474
C	-3.121635	2.240942	-0.214410
C	-0.851365	1.912616	-1.897375
C	-4.802780	1.196890	1.167098
C	-4.254526	2.324035	0.582183
C	0.120283	2.722403	-1.045905
C	-0.642830	-1.164883	1.837005
C	1.758422	-0.643178	1.300435
C	2.246516	2.390960	-1.982557
C	2.726412	-0.747880	-0.710400
C	3.842381	0.062448	1.027829
C	1.520554	-1.588806	-2.544698
C	6.057822	0.789972	0.759150
H	-4.601908	-0.925629	1.412002
H	-2.718341	3.152066	-0.632984
H	-0.071787	-1.518130	-0.101401
H	-1.629631	2.560160	-2.313074
H	-0.333385	1.470248	-2.750579
H	-5.677334	1.271677	1.797279
H	-4.703356	3.294218	0.750100
H	0.208635	3.726544	-1.486702
H	-0.285893	2.854294	-0.039341
H	0.828509	-0.517930	3.074171
H	2.380106	3.468969	-2.138722
H	3.214929	1.954362	-1.746553
H	1.904861	1.954440	-2.929302
H	1.722626	-1.712965	-3.604585
H	0.658031	-0.935287	-2.411756
H	1.291995	-2.560808	-2.107107
H	5.850875	1.504087	-0.038094
H	6.414677	-0.136479	0.309467
H	6.819898	1.192943	1.420424

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	1.772023
S1	N9	1.674738
S1	O4	1.445636
S1	O3	1.440555
O2	C18	1.414032
O2	C15	1.340751
O5	C24	1.404041
O5	C21	1.401425
O6	C22	1.201788
O7	C27	1.423382
O7	C25	1.311878
O8	C28	1.419654
O8	C26	1.312474
N9	C22	1.367332
N9	H31	1.024146
N10	C22	1.398835
N10	C23	1.364387
N10	H38	1.009843
N11	C26	1.325146
N11	C23	1.318927
N12	C23	1.331420
N12	C25	1.319401
N13	C26	1.322303
N13	C25	1.321960
C14	C15	1.401924
C14	C16	1.384352
C15	C17	1.392791
C16	C19	1.384821
C16	H29	1.080432
C17	C20	1.387410
C17	H30	1.080739
C18	C21	1.524748
C18	H32	1.094448
C18	H33	1.091765
C19	C20	1.383172
C19	H34	1.080540
C20	H35	1.082081
C21	H36	1.100185
C21	H37	1.093410
C24	H39	1.097423
C24	H41	1.097089
C24	H40	1.088182
C27	H43	1.090278
C27	H44	1.090189
C27	H42	1.086098
C28	H45	1.090131
C28	H46	1.089895
C28	H47	1.086475

Total SCF energy

	Value	Units
Total Energy	-1781.71685038	Eh
Nuclear Repulsion	3158.11884933	Eh
Electronic Energy	-4939.83569972	Eh
One Electron Energy	-8722.36253462	Eh
Two Electron Energy	3782.52683491	Eh
Potential Energy	-3557.06521617	Eh
Kinetic Energy	1775.34836578	Eh
Virial Ratio	2.00358717
Dispersion correction	-0.029298242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.70654	-9.36094	1.34560
y	19.49218	-16.99155	2.50064
z	-13.46571	12.17867	-1.28704
μ [Debye]			7.92466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71685038	Eh
Final Single Point Energy	-1781.74614862
Nuclear Repulsion	3158.11884933	Eh
Dispersion correction	-0.029298242	Eh

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