triflusulfuron_CONF935_water

Title:	triflusulfuron_CONF935_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428525
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19F3N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
triflusulfuron_CONF935_water
S	2.441311	-0.932397	2.000792
F	-3.306957	4.350448	-1.007975
F	-5.268335	4.300544	-1.879318
F	-3.595953	5.003368	-3.043761
O	1.796041	-1.949129	2.810215
O	3.107813	0.172923	2.658992
O	1.121943	-1.965942	-1.617238
O	0.873029	-3.264855	0.189199
O	2.546495	1.072459	-0.160302
O	-4.052351	1.753258	-1.668749
N	1.221426	-0.327763	1.040618
N	0.315965	1.196343	-0.468408
N	-3.021396	-1.184357	1.608208
N	-1.343296	-0.000457	0.616925
N	-1.845015	1.524097	-1.103113
N	-3.584549	0.327737	-0.047655
C	3.547414	-1.705312	0.835645
C	4.927620	-1.697487	1.070587
C	3.005671	-2.325734	-0.296125
C	5.738924	-2.290897	0.101598
C	3.849901	-2.877801	-1.245989
C	5.607775	-1.123833	2.280618
C	5.219849	-2.857059	-1.044499
C	1.543222	-2.554068	-0.517679
C	1.438896	0.672968	0.129726
C	-1.008631	0.878981	-0.299645
C	-2.658998	-0.274252	0.710842
C	-3.110399	1.194258	-0.911181
C	-2.011674	-1.872466	2.394971
C	-4.396449	-1.597834	1.801806
C	-0.229680	-2.214085	-2.028458
C	-3.709677	2.700303	-2.660921
C	-3.971568	4.095294	-2.138407
H	6.809065	-2.300372	0.262459
H	3.438817	-3.349056	-2.128618
H	5.653947	-0.036138	2.241622
H	6.631560	-1.491022	2.319425
H	5.127513	-1.406693	3.215155
H	5.880543	-3.296436	-1.779172
H	0.510174	1.896903	-1.173796
H	-1.422025	-1.179001	2.993297
H	-1.340444	-2.456572	1.765470
H	-2.514965	-2.555534	3.073522
H	-4.683208	-1.461362	2.844362
H	-4.513931	-2.652055	1.549157
H	-5.067625	-1.016800	1.181053
H	-0.403581	-1.561871	-2.878295
H	-0.353613	-3.252489	-2.333762
H	-0.940092	-1.979231	-1.237780
H	-2.672644	2.616836	-2.981735
H	-4.355535	2.514153	-3.519203
H	0.241802	-0.585546	1.251510

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	1.782815
S1	N11	1.666024
S1	O5	1.450959
S1	O6	1.448856
F2	C33	1.335922
F3	C33	1.338230
F4	C33	1.336170
O7	C31	1.434420
O7	C24	1.316206
O8	C24	1.205841
O9	C25	1.212635
O10	C32	1.413763
O10	C28	1.331790
N11	C25	1.370577
N11	H52	1.034694
N12	C25	1.375740
N12	C26	1.372499
N12	H40	1.012953
N13	C29	1.453282
N13	C30	1.448867
N13	C27	1.328491
N14	C27	1.347166
N14	C26	1.313588
N15	C26	1.327130
N15	C28	1.321676
N16	C27	1.339535
N16	C28	1.312004
C17	C18	1.400081
C17	C19	1.399754
C18	C22	1.501954
C18	C20	1.396170
C19	C24	1.496656
C19	C21	1.385548
C20	C23	1.379680
C20	H34	1.082205
C21	C23	1.384841
C21	H35	1.081714
C22	H36	1.089373
C22	H37	1.088333
C22	H38	1.088127
C23	H39	1.081348
C29	H42	1.089955
C29	H41	1.089300
C29	H43	1.086423
C30	H45	1.090420
C30	H44	1.089852
C30	H46	1.083241
C31	H48	1.089428
C31	H49	1.088583
C31	H47	1.085287
C32	C33	1.512484
C32	H51	1.090152
C32	H50	1.088727

Solvation input


CPCM Dielectric	-0.06491573Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2137.14556016	Eh
Nuclear Repulsion	3969.08719148	Eh
Electronic Energy	-6106.23275164	Eh
One Electron Energy	-10832.92346516	Eh
Two Electron Energy	4726.69071352	Eh
Potential Energy	-4266.67490335	Eh
Kinetic Energy	2129.52934319	Eh
Virial Ratio	2.00357648
Dispersion correction	-0.032715703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.22350	-18.08083	-0.85733
y	-34.59072	32.84162	-1.74910
z	10.07684	-12.79117	-2.71433
μ [Debye]			8.49202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.14556016	Eh
Final Single Point Energy	-2137.17827586
CPCM Dielectric	-0.06491573	Eh
Nuclear Repulsion	3969.08719148	Eh
Dispersion correction	-0.032715703	Eh

Report data

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