thifensulfuron_CONF23_gas

Title:	thifensulfuron_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426137
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_CONF23_gas
S	-1.621606	-1.660726	-0.019148
S	-3.781008	2.009299	0.459005
O	-1.314975	-2.028233	1.341338
O	-2.233060	-2.597890	-0.925854
O	-1.700084	2.389689	2.305400
O	-0.955918	-0.448778	-2.671064
O	-0.323524	0.737526	1.684993
O	3.672477	-0.968298	1.587663
N	-0.168390	-1.138899	-0.647975
N	1.235179	-0.152068	-2.220096
N	3.433617	0.423978	-2.109668
N	2.403076	-0.604951	-0.262080
N	4.668778	0.009801	-0.147538
C	-2.642779	-0.210524	-0.042362
C	-2.483572	0.920682	0.719713
C	-3.807867	-0.187229	-0.839726
C	-4.516032	0.962301	-0.662067
C	-0.049701	-0.584928	-1.892167
C	-1.378826	1.303482	1.610509
C	2.391441	-0.117341	-1.494266
C	4.547341	0.461648	-1.387542
C	3.568072	-0.512780	0.364954
C	5.757735	1.072172	-2.007701
C	-0.710945	2.910796	3.185097
C	2.526811	-1.544658	2.208348
H	-4.091171	-0.982456	-1.510395
H	0.633267	-1.095922	-0.012671
H	-5.437684	1.240339	-1.148368
H	5.592814	1.290218	-3.058738
H	6.008171	1.998357	-1.488839
H	6.613451	0.407867	-1.896907
H	-1.152374	3.792942	3.639044
H	-0.452107	2.191423	3.961674
H	0.194726	3.191222	2.647400
H	1.715266	-0.824756	2.309083
H	2.858549	-1.857795	3.194029
H	2.165351	-2.414943	1.659322
H	1.307761	0.246606	-3.144932

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	1.773815
S1	N9	1.667202
S1	O3	1.442223
S1	O4	1.440232
S2	C15	1.713591
S2	C17	1.700961
O5	C24	1.422609
O5	C19	1.328881
O6	C18	1.202683
O7	C19	1.199798
O8	C25	1.424778
O8	C22	1.308975
N9	C18	1.367108
N9	H27	1.023773
N10	C18	1.394927
N10	C20	1.365642
N10	H38	1.009718
N11	C21	1.327880
N11	C20	1.325849
N12	C22	1.326229
N12	C20	1.325210
N13	C21	1.325339
N13	C22	1.321852
C14	C16	1.412006
C14	C15	1.373220
C15	C19	1.469870
C16	C17	1.361793
C16	H26	1.078167
C17	H28	1.078534
C21	C23	1.490768
C23	H30	1.090759
C23	H31	1.088957
C23	H29	1.086012
C24	H34	1.089953
C24	H33	1.089755
C24	H32	1.085868
C25	H37	1.090632
C25	H35	1.089501
C25	H36	1.086127

Total SCF energy

	Value	Units
Total Energy	-1986.77572328	Eh
Nuclear Repulsion	2718.54584968	Eh
Electronic Energy	-4705.32157296	Eh
One Electron Energy	-8133.98328451	Eh
Two Electron Energy	3428.66171155	Eh
Potential Energy	-3967.42491215	Eh
Kinetic Energy	1980.64918887	Eh
Virial Ratio	2.00309320
Dispersion correction	-0.020422156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.21879	-15.07070	0.14809
y	6.51909	-4.51744	2.00165
z	5.02347	-4.48581	0.53766
μ [Debye]			5.28157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77572328	Eh
Final Single Point Energy	-1986.79614544
Nuclear Repulsion	2718.54584968	Eh
Dispersion correction	-0.020422156	Eh

Report data

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