thifensulfuron_CONF27_gas

Title:	thifensulfuron_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426133
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_CONF27_gas
S	-1.642400	-1.676388	-0.034098
S	-3.747983	2.056259	-0.025814
O	-2.219019	-2.686356	0.815336
O	-1.426732	-1.914972	-1.440155
O	-1.760986	2.586816	-1.941113
O	-0.796220	-0.707216	2.665326
O	-0.388364	0.860742	-1.559919
O	3.533151	-0.840906	-1.925463
N	-0.142831	-1.242469	0.549669
N	1.359664	-0.363710	2.094487
N	3.534600	0.266323	1.873377
N	2.393635	-0.648819	0.031346
N	4.634598	0.027263	-0.195438
C	-2.629808	-0.219468	0.189668
C	-2.490133	0.979256	-0.466031
C	-3.748265	-0.257461	1.050380
C	-4.441818	0.914270	1.025982
C	0.057162	-0.779781	1.820894
C	-1.427277	1.432273	-1.374460
C	2.462244	-0.250518	1.295371
C	4.595091	0.382287	1.078365
C	3.506373	-0.482120	-0.667353
C	5.823613	0.984311	1.670447
C	-0.804579	3.179599	-2.811975
C	2.357226	-1.395857	-2.508539
H	-4.010735	-1.110536	1.655234
H	0.614008	-1.140304	-0.132051
H	-5.329292	1.155742	1.589258
H	5.698482	2.066086	1.745871
H	5.987714	0.610122	2.679002
H	6.691563	0.783400	1.049143
H	-1.251722	4.107049	-3.156570
H	0.129147	3.395144	-2.292583
H	-0.593055	2.536700	-3.665937
H	2.065271	-2.324934	-2.017399
H	2.617986	-1.605549	-3.541798
H	1.521354	-0.697758	-2.477605
H	1.490370	-0.032367	3.039318

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	1.774165
S1	N9	1.666666
S1	O4	1.442370
S1	O3	1.440161
S2	C15	1.713451
S2	C17	1.700535
O5	C24	1.422852
O5	C19	1.328694
O6	C18	1.202743
O7	C19	1.200160
O8	C25	1.425043
O8	C22	1.308543
N9	C18	1.367512
N9	H27	1.023711
N10	C18	1.394446
N10	C20	1.366412
N10	H38	1.009741
N11	C21	1.330463
N11	C20	1.323315
N12	C20	1.327068
N12	C22	1.324445
N13	C22	1.324789
N13	C21	1.322943
C14	C16	1.411813
C14	C15	1.373459
C15	C19	1.469738
C16	C17	1.361824
C16	H26	1.078182
C17	H28	1.078517
C21	C23	1.490725
C23	H29	1.091597
C23	H30	1.088177
C23	H31	1.086150
C24	H33	1.089987
C24	H34	1.089639
C24	H32	1.085747
C25	H35	1.090706
C25	H37	1.089487
C25	H36	1.086090

Total SCF energy

	Value	Units
Total Energy	-1986.77575512	Eh
Nuclear Repulsion	2723.36459218	Eh
Electronic Energy	-4710.14034730	Eh
One Electron Energy	-8143.61188638	Eh
Two Electron Energy	3433.47153909	Eh
Potential Energy	-3967.42319123	Eh
Kinetic Energy	1980.64743612	Eh
Virial Ratio	2.00309410
Dispersion correction	-0.020539861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.89847	-14.75174	0.14673
y	7.10197	-5.03822	2.06375
z	-5.30221	4.95262	-0.34959
μ [Debye]			5.33341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77575512	Eh
Final Single Point Energy	-1986.79629498
Nuclear Repulsion	2723.36459218	Eh
Dispersion correction	-0.020539861	Eh

Report data

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