thifensulfuron_CONF13_gas

Title:	thifensulfuron_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426148
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H13N5O6S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
thifensulfuron_CONF13_gas
S	-1.624982	-1.677372	-0.043819
S	-3.777900	1.995952	0.445510
O	-1.319298	-2.053167	1.314488
O	-2.236654	-2.608313	-0.956642
O	-1.683231	2.381764	2.272538
O	-0.958583	-0.453336	-2.688197
O	-0.321815	0.711990	1.666259
O	3.674209	-0.976184	1.568839
N	-0.170517	-1.152434	-0.668547
N	1.230570	-0.150187	-2.233506
N	3.422882	0.445141	-2.116032
N	2.400911	-0.608384	-0.277490
N	4.661343	0.026776	-0.157108
C	-2.645461	-0.226224	-0.059853
C	-2.481391	0.904917	0.701370
C	-3.814239	-0.201413	-0.851859
C	-4.520717	0.948497	-0.670319
C	-0.052620	-0.590347	-1.909168
C	-1.372387	1.286287	1.587386
C	2.385984	-0.110681	-1.506357
C	4.536252	0.488526	-1.392273
C	3.564302	-0.510723	0.350404
C	5.732494	1.132207	-2.006275
C	-0.688362	2.902554	3.145895
C	2.535751	-1.571339	2.184559
H	-4.101406	-0.996265	-1.521356
H	0.629175	-1.109145	-0.031100
H	-5.444260	1.228167	-1.152082
H	5.802873	2.165816	-1.661543
H	6.643184	0.625845	-1.694918
H	5.657770	1.143313	-3.090259
H	0.214541	3.180792	2.602098
H	-1.125658	3.786295	3.600969
H	-0.425836	2.184069	3.922074
H	1.717310	-0.860787	2.295022
H	2.872445	-1.892724	3.165882
H	2.182092	-2.438509	1.625779
H	1.301679	0.255922	-3.155229

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	1.774110
S1	N9	1.667727
S1	O3	1.442103
S1	O4	1.440153
S2	C15	1.713697
S2	C17	1.701180
O5	C24	1.422582
O5	C19	1.328957
O6	C18	1.202675
O7	C19	1.199891
O8	C25	1.424573
O8	C22	1.308937
N9	C18	1.367107
N9	H27	1.023582
N10	C18	1.394816
N10	C20	1.365755
N10	H38	1.009730
N11	C21	1.328647
N11	C20	1.325066
N12	C20	1.325913
N12	C22	1.325620
N13	C21	1.324573
N13	C22	1.322865
C14	C16	1.412066
C14	C15	1.373266
C15	C19	1.469815
C16	C17	1.361749
C16	H26	1.078184
C17	H28	1.078537
C21	C23	1.490744
C23	H29	1.091852
C23	H30	1.087521
C23	H31	1.086613
C24	H32	1.090122
C24	H34	1.089768
C24	H33	1.085964
C25	H37	1.090547
C25	H35	1.089464
C25	H36	1.086115

Total SCF energy

	Value	Units
Total Energy	-1986.77571698	Eh
Nuclear Repulsion	2719.34253907	Eh
Electronic Energy	-4706.11825605	Eh
One Electron Energy	-8135.57366165	Eh
Two Electron Energy	3429.45540560	Eh
Potential Energy	-3967.42239025	Eh
Kinetic Energy	1980.64667327	Eh
Virial Ratio	2.00309447
Dispersion correction	-0.020430094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.20542	-15.05997	0.14545
y	6.66961	-4.65071	2.01890
z	5.01366	-4.47014	0.54352
μ [Debye]			5.32720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77571698	Eh
Final Single Point Energy	-1986.79614708
Nuclear Repulsion	2719.34253907	Eh
Dispersion correction	-0.020430094	Eh

Report data

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