azimsulfuron_CONF15_gas

Title:	azimsulfuron_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427357
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16N10O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
azimsulfuron_CONF15_gas
S	-1.941726	0.918114	1.392445
O	-1.737778	-0.134908	2.356119
O	-2.569729	2.158358	1.767197
O	-1.098569	2.632014	-0.875798
O	5.440216	1.004754	-1.591303
O	3.246842	-0.856593	2.052677
N	-3.885154	0.828247	-0.573067
N	-0.427361	1.212594	0.772022
N	-4.395246	0.058195	-1.516518
N	-1.727402	-3.219028	-0.849125
N	-0.418559	-1.789304	0.191460
N	-0.579972	-3.739830	-0.499966
N	1.069206	2.014621	-0.816192
N	0.211914	-2.910246	0.120142
N	3.251486	1.516521	-1.201642
N	2.139561	0.561901	0.648307
C	-2.818549	0.248300	0.018495
C	-2.631773	-0.979081	-0.596192
C	-3.659079	-1.031742	-1.546752
C	-1.611247	-1.982244	-0.401024
C	-4.483564	2.130789	-0.348140
C	-0.227794	1.999077	-0.330679
C	2.197039	1.327011	-0.426807
C	-0.219746	-5.107592	-0.773686
C	4.350650	0.863280	-0.855603
C	3.249727	-0.086436	0.983933
C	4.421363	0.026082	0.251080
C	5.382243	1.847073	-2.730531
C	2.053082	-0.961972	2.820797
H	-3.871169	-1.823048	-2.247600
H	0.332438	0.588484	1.065101
H	-3.743204	2.914055	-0.476507
H	-4.912387	2.197796	0.647511
H	-5.267062	2.233972	-1.090863
H	-0.217253	-5.282992	-1.846791
H	-0.931041	-5.779765	-0.300212
H	0.773064	-5.278645	-0.370888
H	5.324723	-0.497938	0.522337
H	4.647616	1.496950	-3.456418
H	6.374286	1.810246	-3.172933
H	5.141662	2.876302	-2.462812
H	2.293307	-1.633265	3.640584
H	1.231503	-1.379912	2.240794
H	1.749171	0.003737	3.227090
H	1.187616	2.584423	-1.640215

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	1.762160
S1	N8	1.662812
S1	O2	1.441915
S1	O3	1.439803
O4	C22	1.206654
O5	C28	1.417992
O5	C25	1.322280
O6	C29	1.423438
O6	C26	1.317332
N7	C21	1.450966
N7	C17	1.350530
N7	N9	1.320331
N8	C22	1.369062
N8	H31	1.026013
N9	C19	1.315606
N10	C20	1.320576
N10	N12	1.307571
N11	C20	1.345648
N11	N14	1.288058
N12	C24	1.440645
N12	N14	1.303774
N13	C22	1.384981
N13	C23	1.377111
N13	H45	1.008816
N15	C25	1.324624
N15	C23	1.322173
N16	C26	1.328704
N16	C23	1.320821
C17	C18	1.385348
C18	C20	1.444264
C18	C19	1.400605
C19	H30	1.078117
C21	H33	1.086140
C21	H32	1.085411
C21	H34	1.084506
C24	H35	1.087348
C24	H36	1.087168
C24	H37	1.084978
C25	C27	1.389478
C26	C27	1.386530
C27	H38	1.078998
C28	H39	1.090493
C28	H41	1.090351
C28	H40	1.086842
C29	H44	1.090885
C29	H43	1.089068
C29	H42	1.086459

Total SCF energy

	Value	Units
Total Energy	-1826.96507709	Eh
Nuclear Repulsion	3209.53383629	Eh
Electronic Energy	-5036.49891337	Eh
One Electron Energy	-8883.79953083	Eh
Two Electron Energy	3847.30061746	Eh
Potential Energy	-3647.58783778	Eh
Kinetic Energy	1820.62276069	Eh
Virial Ratio	2.00348360
Dispersion correction	-0.025537838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.35881	-7.76978	1.58903
y	-4.79767	3.28764	-1.51002
z	-5.33054	4.20203	-1.12851
μ [Debye]			6.26682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96507709	Eh
Final Single Point Energy	-1826.99061492
Nuclear Repulsion	3209.53383629	Eh
Dispersion correction	-0.025537838	Eh

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