thifensulfuron_CONF1_gas

Title:	thifensulfuron_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426152
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_CONF1_gas
S	-1.611503	-1.665416	-0.047852
S	-3.796328	1.984586	0.470246
O	-1.300237	-2.046156	1.307922
O	-2.217440	-2.596321	-0.964640
O	-1.716417	2.359853	2.319937
O	-0.958650	-0.420399	-2.686436
O	-0.331021	0.721249	1.683017
O	3.686218	-0.958098	1.553679
N	-0.163259	-1.125852	-0.671878
N	1.231231	-0.114232	-2.236910
N	3.427901	0.467686	-2.128829
N	2.407319	-0.579717	-0.286371
N	4.672701	0.039477	-0.175782
C	-2.643914	-0.222647	-0.053897
C	-2.492302	0.901343	0.720327
C	-3.808454	-0.198109	-0.851775
C	-4.523895	0.945099	-0.662367
C	-0.049715	-0.558734	-1.911125
C	-1.389764	1.281973	1.614683
C	2.390891	-0.081992	-1.515708
C	4.545842	0.501483	-1.409995
C	3.573721	-0.492002	0.335962
C	5.757493	1.082999	-2.054501
C	-0.728896	2.878071	3.203069
C	2.544412	-1.538694	2.177355
H	-4.086390	-0.987571	-1.531397
H	0.636878	-1.080236	-0.035220
H	-5.446776	1.222040	-1.146954
H	6.427360	1.501714	-1.307956
H	6.300169	0.294763	-2.580255
H	5.484622	1.839105	-2.786458
H	-0.461497	2.151171	3.969736
H	0.172787	3.172685	2.665960
H	-1.175830	3.750888	3.669678
H	2.883525	-1.863349	3.156762
H	2.176136	-2.401916	1.621793
H	1.735591	-0.817810	2.292070
H	1.298405	0.293464	-3.158242

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	1.774117
S1	N9	1.666718
S1	O3	1.442211
S1	O4	1.440224
S2	C15	1.713604
S2	C17	1.700794
O5	C24	1.422557
O5	C19	1.328876
O6	C18	1.202666
O7	C19	1.200007
O8	C25	1.424705
O8	C22	1.308715
N9	C18	1.367570
N9	H27	1.023540
N10	C18	1.394468
N10	C20	1.366010
N10	H38	1.009743
N11	C21	1.329532
N11	C20	1.324180
N12	C20	1.326375
N12	C22	1.324948
N13	C21	1.323943
N13	C22	1.323673
C14	C16	1.411866
C14	C15	1.373231
C15	C19	1.469810
C16	C17	1.361857
C16	H26	1.078139
C17	H28	1.078532
C21	C23	1.490519
C23	H30	1.091893
C23	H31	1.087160
C23	H29	1.086910
C24	H33	1.090099
C24	H32	1.089800
C24	H34	1.085948
C25	H36	1.090609
C25	H37	1.089507
C25	H35	1.086111

Total SCF energy

	Value	Units
Total Energy	-1986.77580229	Eh
Nuclear Repulsion	2717.96546852	Eh
Electronic Energy	-4704.74127081	Eh
One Electron Energy	-8132.83113872	Eh
Two Electron Energy	3428.08986791	Eh
Potential Energy	-3967.42430977	Eh
Kinetic Energy	1980.64850748	Eh
Virial Ratio	2.00309358
Dispersion correction	-0.020410074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.21399	-15.06744	0.14655
y	6.38849	-4.42019	1.96830
z	4.91913	-4.38374	0.53539
μ [Debye]			5.19817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77580229	Eh
Final Single Point Energy	-1986.79621237
Nuclear Repulsion	2717.96546852	Eh
Dispersion correction	-0.020410074	Eh

Report data

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