thifensulfuron_CONF36_gas

Title:	thifensulfuron_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426123
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_CONF36_gas
S	-1.630465	-1.622537	-0.291576
S	-3.778612	2.013932	0.426044
O	-2.167554	-2.776091	0.382713
O	-1.457576	-1.606282	-1.723399
O	-1.902944	2.877923	-1.482649
O	-0.711525	-1.149096	2.510678
O	-0.470347	1.159444	-1.413485
O	3.508832	-0.457737	-2.130666
N	-0.117482	-1.272372	0.315355
N	1.433203	-0.716099	1.959893
N	3.627856	-0.135927	1.811353
N	2.414459	-0.615238	-0.145468
N	4.679984	-0.002947	-0.291516
C	-2.624220	-0.243868	0.215775
C	-2.529144	1.048000	-0.239015
C	-3.700852	-0.444550	1.106971
C	-4.407817	0.701724	1.307629
C	0.119862	-1.063102	1.645688
C	-1.515421	1.663538	-1.107550
C	2.524145	-0.485966	1.170426
C	4.678514	0.092476	1.028291
C	3.521807	-0.359525	-0.825820
C	5.957127	0.463311	1.698984
C	-1.002324	3.622350	-2.294255
C	2.296085	-0.827557	-2.780999
H	-3.924416	-1.390602	1.573246
H	0.619335	-1.042224	-0.356868
H	-5.270370	0.831893	1.941843
H	5.772459	1.131128	2.537940
H	6.430405	-0.434825	2.100410
H	6.644436	0.923691	0.994999
H	-0.051072	3.788003	-1.788414
H	-0.814980	3.119650	-3.242872
H	-1.487386	4.576378	-2.478203
H	1.960051	-1.818702	-2.474145
H	2.529500	-0.843185	-3.841555
H	1.500124	-0.107957	-2.592967
H	1.594578	-0.580975	2.947442

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	1.773607
S1	N9	1.667363
S1	O4	1.442315
S1	O3	1.440075
S2	C15	1.713621
S2	C17	1.701464
O5	C24	1.422671
O5	C19	1.328760
O6	C18	1.202833
O7	C19	1.199953
O8	C25	1.424940
O8	C22	1.308601
N9	C18	1.367447
N9	H27	1.023597
N10	C18	1.394274
N10	C20	1.366153
N10	H38	1.009729
N11	C21	1.330126
N11	C20	1.323440
N12	C20	1.326770
N12	C22	1.324571
N13	C22	1.324388
N13	C21	1.323253
C14	C16	1.411963
C14	C15	1.372879
C15	C19	1.469991
C16	C17	1.361619
C16	H26	1.078150
C17	H28	1.078503
C21	C23	1.490704
C23	H30	1.091688
C23	H29	1.088085
C23	H31	1.086250
C24	H32	1.090044
C24	H33	1.089807
C24	H34	1.085952
C25	H35	1.090618
C25	H37	1.089373
C25	H36	1.086051

Total SCF energy

	Value	Units
Total Energy	-1986.77581440	Eh
Nuclear Repulsion	2717.70061978	Eh
Electronic Energy	-4704.47643418	Eh
One Electron Energy	-8132.30218099	Eh
Two Electron Energy	3427.82574681	Eh
Potential Energy	-3967.42383568	Eh
Kinetic Energy	1980.64802128	Eh
Virial Ratio	2.00309383
Dispersion correction	-0.020420375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.73675	-14.61184	0.12491
y	7.55594	-5.51151	2.04443
z	-4.43492	4.44667	0.01176
μ [Debye]			5.20630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.7758144	Eh
Final Single Point Energy	-1986.79623478
Nuclear Repulsion	2717.70061978	Eh
Dispersion correction	-0.020420375	Eh

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