thifensulfuron_CONF3_gas

Title:	thifensulfuron_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426130
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_CONF3_gas
S	-1.620860	-1.674398	-0.042911
S	-3.779463	1.993789	0.459327
O	-1.313007	-2.054177	1.313891
O	-2.231610	-2.603637	-0.958142
O	-1.685807	2.373163	2.291059
O	-0.963428	-0.427574	-2.677715
O	-0.320319	0.711709	1.671904
O	3.677557	-0.969294	1.566822
N	-0.168148	-1.145071	-0.667488
N	1.225470	-0.120251	-2.224832
N	3.417904	0.474556	-2.108335
N	2.400462	-0.590518	-0.274344
N	4.661681	0.042579	-0.155596
C	-2.644212	-0.225175	-0.053261
C	-2.481791	0.903348	0.711914
C	-3.812612	-0.199073	-0.845403
C	-4.519953	0.949759	-0.661039
C	-0.054855	-0.569256	-1.902425
C	-1.373408	1.282308	1.599653
C	2.383293	-0.085259	-1.500844
C	4.534367	0.510987	-1.387148
C	3.564774	-0.498532	0.350920
C	5.742162	1.105207	-2.027927
C	-0.689853	2.892229	3.164422
C	2.538304	-1.560084	2.185223
H	-4.098684	-0.991894	-1.517557
H	0.631161	-1.100546	-0.029630
H	-5.443572	1.229680	-1.142543
H	5.465317	1.903694	-2.712345
H	6.436077	1.472998	-1.276892
H	6.256609	0.338271	-2.610676
H	0.211294	3.174808	2.619971
H	-1.127905	3.772798	3.624754
H	-0.424221	2.170600	3.936601
H	1.723749	-0.845847	2.298961
H	2.876796	-1.884518	3.164797
H	2.178861	-2.424514	1.626272
H	1.292957	0.293600	-3.143359

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	1.774149
S1	N9	1.667530
S1	O3	1.442192
S1	O4	1.440190
S2	C15	1.713714
S2	C17	1.701042
O5	C24	1.422715
O5	C19	1.328759
O6	C18	1.202769
O7	C19	1.199917
O8	C25	1.424553
O8	C22	1.308722
N9	C18	1.367285
N9	H27	1.023592
N10	C18	1.394555
N10	C20	1.365993
N10	H38	1.009712
N11	C21	1.329634
N11	C20	1.323955
N12	C20	1.326606
N12	C22	1.324779
N13	C22	1.323845
N13	C21	1.323758
C14	C16	1.411853
C14	C15	1.373112
C15	C19	1.469763
C16	C17	1.361667
C16	H26	1.078051
C17	H28	1.078552
C21	C23	1.490793
C23	H31	1.091990
C23	H29	1.087498
C23	H30	1.086665
C24	H32	1.090112
C24	H34	1.089756
C24	H33	1.085908
C25	H37	1.090351
C25	H35	1.089298
C25	H36	1.086002

Total SCF energy

	Value	Units
Total Energy	-1986.77577188	Eh
Nuclear Repulsion	2719.89519917	Eh
Electronic Energy	-4706.67097105	Eh
One Electron Energy	-8136.68567848	Eh
Two Electron Energy	3430.01470743	Eh
Potential Energy	-3967.42549914	Eh
Kinetic Energy	1980.64972726	Eh
Virial Ratio	2.00309295
Dispersion correction	-0.020452657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.24878	-15.09266	0.15612
y	6.44244	-4.46586	1.97658
z	4.88991	-4.36193	0.52798
μ [Debye]			5.21534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77577188	Eh
Final Single Point Energy	-1986.79622454
Nuclear Repulsion	2719.89519917	Eh
Dispersion correction	-0.020452657	Eh

Report data

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