tritosulfuron_CONF17_gas

Title:	tritosulfuron_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426975
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9F6N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
tritosulfuron_CONF17_gas
S	2.514373	0.110717	1.665027
F	2.219277	1.089567	-2.840444
F	0.948834	-0.159036	-1.649439
F	1.715040	1.690736	-0.851590
F	-5.688882	0.396741	-1.570882
F	-5.205066	-1.674371	-1.236448
F	-6.100560	-0.512642	0.338786
O	2.555577	1.551266	1.746001
O	2.907314	-0.699813	2.788860
O	1.174012	-2.474518	0.972616
O	-2.299549	2.796349	0.776848
N	0.931186	-0.229815	1.262226
N	-0.865644	-1.569083	0.627670
N	-2.983010	-1.025297	-0.000165
N	-1.516639	0.662595	0.727592
N	-3.703636	1.218561	0.070737
C	3.458781	-0.462549	0.247502
C	3.231229	-0.122661	-1.094526
C	4.544578	-1.255214	0.587506
C	4.119113	-0.593775	-2.052676
C	2.028849	0.636258	-1.600540
C	5.424267	-1.705939	-0.383150
C	5.212700	-1.371173	-1.704788
C	0.487862	-1.490193	0.968869
C	-1.805813	-0.602662	0.451195
C	-3.864813	-0.062791	-0.167762
C	-2.496596	1.531867	0.525177
C	-5.238157	-0.473787	-0.676445
C	-1.028073	3.219813	1.261956
H	4.701449	-1.532338	1.619261
H	3.963899	-0.357487	-3.094770
H	0.277212	0.553615	1.198826
H	6.264586	-2.323215	-0.097225
H	5.887636	-1.717451	-2.475280
H	-1.171765	-2.503208	0.393142
H	-0.785629	2.752506	2.216770
H	-1.112326	4.293346	1.399365
H	-0.233901	3.009039	0.546510

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	C17	1.797197
S1	N12	1.668740
S1	O8	1.443411
S1	O9	1.440265
F2	C21	1.333834
F3	C21	1.342131
F4	C21	1.330912
F5	C28	1.327023
F6	C28	1.325179
F7	C28	1.332645
O10	C24	1.199880
O11	C29	1.425238
O11	C27	1.304255
N12	C24	1.367899
N12	H32	1.022479
N13	C24	1.398077
N13	C25	1.359791
N13	H35	1.010595
N14	C25	1.329714
N14	C26	1.316086
N15	C25	1.326986
N15	C27	1.325489
N16	C27	1.327261
N16	C26	1.313287
C17	C18	1.402976
C17	C19	1.386678
C18	C21	1.509214
C18	C20	1.388646
C19	C22	1.385344
C19	H30	1.079780
C20	C23	1.386112
C20	H31	1.079761
C22	C23	1.379694
C22	H33	1.081165
C23	H34	1.081252
C26	C28	1.521102
C29	H36	1.090332
C29	H38	1.089494
C29	H37	1.085566

Total SCF energy

	Value	Units
Total Energy	-2072.98612789	Eh
Nuclear Repulsion	3310.98252364	Eh
Electronic Energy	-5383.96865152	Eh
One Electron Energy	-9442.20412383	Eh
Two Electron Energy	4058.23547231	Eh
Potential Energy	-4139.21504029	Eh
Kinetic Energy	2066.22891241	Eh
Virial Ratio	2.00327031
Dispersion correction	-0.021772672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.90627	-26.46108	1.44519
y	1.31882	-1.33267	-0.01384
z	8.88876	-9.71521	-0.82645
μ [Debye]			4.23176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.98612789	Eh
Final Single Point Energy	-2073.00790056
Nuclear Repulsion	3310.98252364	Eh
Dispersion correction	-0.021772672	Eh

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