cinosulfuron_CONF36_gas

Title:	cinosulfuron_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426851
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_CONF36_gas
S	-2.124313	-1.149012	-1.047443
O	-0.974216	1.302123	0.059681
O	-2.953010	-2.323628	-1.137300
O	-1.732317	-0.429449	-2.241069
O	-0.079179	3.540687	-1.703768
O	-1.458794	-2.472138	1.580607
O	3.181635	0.273550	-1.699335
O	5.146118	-1.331748	2.005972
N	-0.659230	-1.537702	-0.340391
N	0.757446	-2.070425	1.426646
N	2.976437	-1.703644	1.728917
N	1.911698	-0.876605	-0.203606
N	4.209198	-0.498420	0.113219
C	-2.878779	-0.039519	0.109530
C	-2.223626	1.132415	0.510457
C	-4.146835	-0.343251	0.574432
C	-2.889004	2.004741	1.366253
C	-0.195974	2.415451	0.453187
C	-4.800108	0.530556	1.427693
C	-4.166646	1.699177	1.812514
C	-0.455133	3.667747	-0.365758
C	-0.546517	-2.053676	0.920737
C	1.919658	-1.530068	0.958899
C	-1.101253	3.141765	-2.588491
C	3.084628	-0.385620	-0.573181
C	4.089239	-1.164292	1.248334
C	2.018313	0.453453	-2.502958
C	6.385310	-0.793241	1.565206
H	-4.615704	-1.268347	0.271025
H	-2.427676	2.924458	1.696955
H	0.166881	-1.085509	-0.741082
H	0.838344	2.099974	0.309020
H	-0.320027	2.629368	1.521023
H	-5.790513	0.295325	1.790131
H	-4.666302	2.391316	2.477334
H	-1.502603	3.986060	-0.268611
H	0.156718	4.462500	0.075089
H	0.836537	-2.518918	2.328062
H	-1.997885	3.763307	-2.475066
H	-0.722846	3.284092	-3.600237
H	-1.389143	2.095148	-2.473369
H	1.266133	1.059890	-1.999090
H	1.575799	-0.498810	-2.795344
H	2.359651	0.978765	-3.389982
H	6.695629	-1.224766	0.613877
H	7.104877	-1.051534	2.336975
H	6.337140	0.289881	1.454888

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	1.771660
S1	N9	1.672564
S1	O4	1.447817
S1	O3	1.440325
O2	C18	1.414216
O2	C15	1.339039
O5	C24	1.409436
O5	C21	1.395620
O6	C22	1.201161
O7	C27	1.425305
O7	C25	1.308487
O8	C28	1.421218
O8	C26	1.311125
N9	C22	1.367252
N9	H31	1.023470
N10	C22	1.398765
N10	C23	1.364372
N10	H38	1.009927
N11	C26	1.326721
N11	C23	1.319029
N12	C23	1.333602
N12	C25	1.324166
N13	C25	1.322319
N13	C26	1.321462
C14	C15	1.401213
C14	C16	1.384324
C15	C17	1.391426
C16	C19	1.385048
C16	H29	1.080600
C17	C20	1.387403
C17	H30	1.080771
C18	C21	1.518578
C18	H33	1.096095
C18	H32	1.090928
C19	C20	1.383848
C19	H34	1.080554
C20	H35	1.081988
C21	H36	1.099070
C21	H37	1.095600
C24	H39	1.096872
C24	H41	1.091577
C24	H40	1.089531
C27	H43	1.090006
C27	H42	1.089690
C27	H44	1.085945
C28	H47	1.089791
C28	H45	1.089742
C28	H46	1.086333

Total SCF energy

	Value	Units
Total Energy	-1781.71831203	Eh
Nuclear Repulsion	3104.60764397	Eh
Electronic Energy	-4886.32595601	Eh
One Electron Energy	-8614.96779501	Eh
Two Electron Energy	3728.64183901	Eh
Potential Energy	-3557.07128966	Eh
Kinetic Energy	1775.35297763	Eh
Virial Ratio	2.00358539
Dispersion correction	-0.028033827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.28204	-2.29783	0.98420
y	22.30953	-20.24835	2.06118
z	-3.15133	4.00909	0.85776
μ [Debye]			6.20160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71831203	Eh
Final Single Point Energy	-1781.74634586
Nuclear Repulsion	3104.60764397	Eh
Dispersion correction	-0.028033827	Eh

Report data

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