triasulfuron_CONF22_gas

Title:	triasulfuron_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428832
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triasulfuron_CONF22_gas
Cl	-0.092171	-4.494451	0.960440
S	-1.660275	1.457764	-1.444519
O	-1.753767	-1.045627	0.094848
O	-1.579688	0.400250	-2.427245
O	-1.931830	2.815804	-1.842617
O	-0.562431	2.891555	0.973802
O	3.139100	-1.333211	-1.913338
N	-0.169120	1.377247	-0.681385
N	1.425507	1.821594	0.953972
N	3.512188	0.975174	1.280369
N	2.214046	0.211769	-0.527358
N	4.374003	-0.652063	-0.188392
C	-2.792615	1.035527	-0.151158
C	-2.733918	-0.214429	0.476259
C	-3.744373	1.970508	0.218465
C	-3.664781	-0.509807	1.466121
C	-4.669875	1.667263	1.203023
C	-4.624238	0.428270	1.817000
C	-1.587660	-2.273603	0.767079
C	0.155057	2.093610	0.433090
C	-0.373032	-2.933294	0.150211
C	2.409021	0.970921	0.545600
C	4.460330	0.139853	0.871649
C	3.235096	-0.569053	-0.852120
C	5.713651	0.070350	1.675492
C	1.970864	-1.249901	-2.719768
H	-3.751375	2.938082	-0.262013
H	-3.653988	-1.463833	1.974148
H	0.496739	0.686075	-1.031132
H	-5.411727	2.397813	1.491560
H	-5.339535	0.179758	2.589723
H	-1.425422	-2.118283	1.839239
H	-2.464506	-2.917238	0.642080
H	1.653233	2.364221	1.774660
H	0.515564	-2.317175	0.278750
H	-0.526240	-3.121592	-0.910889
H	5.677441	-0.803961	2.328286
H	6.577779	-0.049725	1.026093
H	5.828616	0.953834	2.297296
H	2.121002	-1.962128	-3.525338
H	1.069080	-1.517328	-2.168550
H	1.839362	-0.252857	-3.140175

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.781170
S2	C13	1.770102
S2	N8	1.677021
S2	O4	1.445884
S2	O5	1.441005
O3	C19	1.409756
O3	C14	1.340545
O6	C20	1.201613
O7	C26	1.421986
O7	C24	1.311235
N8	C20	1.363936
N8	H29	1.021474
N9	C20	1.399769
N9	C22	1.362979
N9	H34	1.009867
N10	C23	1.328076
N10	C22	1.325474
N11	C22	1.328746
N11	C24	1.325781
N12	C23	1.325998
N12	C24	1.320808
C13	C14	1.399817
C13	C15	1.384433
C14	C16	1.390533
C15	C17	1.384870
C15	H27	1.080328
C16	C18	1.386962
C16	H28	1.080913
C17	C18	1.383530
C17	H30	1.080417
C18	H31	1.081901
C19	C21	1.513618
C19	H32	1.095433
C19	H33	1.094874
C21	H35	1.088911
C21	H36	1.088514
C23	C25	1.490573
C25	H37	1.091728
C25	H38	1.087591
C25	H39	1.086463
C26	H41	1.090217
C26	H42	1.090014
C26	H40	1.085703

Total SCF energy

	Value	Units
Total Energy	-2051.57331606	Eh
Nuclear Repulsion	2854.35939771	Eh
Electronic Energy	-4905.93271377	Eh
One Electron Energy	-8490.66111397	Eh
Two Electron Energy	3584.72840020	Eh
Potential Energy	-4096.85424483	Eh
Kinetic Energy	2045.28092877	Eh
Virial Ratio	2.00307654
Dispersion correction	-0.023699513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.62072	-3.40796	0.21277
y	-0.49882	-0.47006	-0.96888
z	3.77709	-2.57576	1.20134
μ [Debye]			3.96000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.57331606	Eh
Final Single Point Energy	-2051.59701557
Nuclear Repulsion	2854.35939771	Eh
Dispersion correction	-0.023699513	Eh

Report data

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