thifensulfuron_CONF41_gas

Title:	thifensulfuron_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426118
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_CONF41_gas
S	-1.702165	-0.430862	-1.888020
S	-3.720461	1.453266	1.388881
O	-2.389760	-1.565609	-2.447320
O	-1.325711	0.694906	-2.704113
O	-1.529419	3.181521	1.060072
O	-1.192590	-2.597702	0.100999
O	-0.232009	1.913671	-0.252011
O	5.266126	-1.436976	1.763967
N	-0.281646	-0.936797	-1.170322
N	0.998615	-2.139828	0.362197
N	2.233286	-0.383632	-0.522709
N	3.134713	-1.839152	1.088833
N	4.412834	-0.031212	0.266932
C	-2.684399	0.124878	-0.517994
C	-2.444690	1.225741	0.267225
C	-3.892546	-0.534112	-0.202769
C	-4.552456	0.084981	0.815100
C	-0.249213	-1.929688	-0.231138
C	-1.277224	2.120059	0.299408
C	2.156370	-1.421255	0.291818
C	3.383594	0.291505	-0.488533
C	4.232612	-1.110419	1.024392
C	3.484186	1.483460	-1.375031
C	-0.474254	4.120159	1.227630
C	5.164830	-2.575050	2.606190
H	-4.239396	-1.421721	-0.707102
H	0.540477	-0.328054	-1.265206
H	-5.491809	-0.209822	1.255455
H	4.395014	2.039887	-1.175346
H	3.484105	1.168525	-2.419788
H	2.612786	2.123462	-1.238683
H	-0.178982	4.559952	0.274918
H	-0.866195	4.895460	1.879937
H	0.399982	3.661413	1.690734
H	6.123084	-2.649978	3.112504
H	4.982052	-3.485201	2.034426
H	4.369978	-2.461708	3.343897
H	1.005094	-2.898346	1.028131

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	1.774993
S1	N9	1.670010
S1	O4	1.440513
S1	O3	1.439880
S2	C15	1.713905
S2	C17	1.701071
O5	C24	1.422143
O5	C19	1.330005
O6	C18	1.202713
O7	C19	1.199639
O8	C25	1.419441
O8	C22	1.312159
N9	C18	1.367096
N9	H27	1.027354
N10	C18	1.397598
N10	C20	1.364440
N10	H38	1.009386
N11	C21	1.334236
N11	C20	1.321375
N12	C20	1.329295
N12	C22	1.319313
N13	C22	1.330757
N13	C21	1.316894
C14	C16	1.411826
C14	C15	1.373291
C15	C19	1.470992
C16	C17	1.361916
C16	H26	1.078196
C17	H28	1.078520
C21	C23	1.488877
C23	H30	1.091193
C23	H31	1.089739
C23	H29	1.085860
C24	H34	1.090505
C24	H32	1.090075
C24	H33	1.086376
C25	H37	1.090343
C25	H36	1.090274
C25	H35	1.086379

Total SCF energy

	Value	Units
Total Energy	-1986.77488408	Eh
Nuclear Repulsion	2694.39822252	Eh
Electronic Energy	-4681.17310661	Eh
One Electron Energy	-8085.97647542	Eh
Two Electron Energy	3404.80336881	Eh
Potential Energy	-3967.42156712	Eh
Kinetic Energy	1980.64668303	Eh
Virial Ratio	2.00309404
Dispersion correction	-0.019619619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.20098	-15.60752	0.59346
y	4.98435	-4.26059	0.72376
z	7.39706	-5.15102	2.24605
μ [Debye]			6.18485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77488408	Eh
Final Single Point Energy	-1986.7945037
Nuclear Repulsion	2694.39822252	Eh
Dispersion correction	-0.019619619	Eh

Report data

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