trifludimoxazin_CONF1_water

Title:	trifludimoxazin_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362392
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H11F3N4O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
trifludimoxazin_CONF1_water
S	6.052815	0.502643	-0.182388
F	0.894652	-2.685272	1.003727
F	-5.700044	-0.955793	0.459816
F	-4.389641	-1.273125	-1.230525
O	-3.618224	-1.382055	0.850137
O	1.826891	-1.531279	-1.654040
O	1.714598	1.035794	2.052662
O	-5.147343	1.525595	-0.309548
N	1.753570	-0.227441	0.182462
N	-2.934587	1.142987	0.061498
N	3.775618	-0.614559	-0.903903
N	3.680100	0.852788	0.915404
C	-1.925686	0.184832	0.246662
C	0.369118	-0.508919	0.331953
C	-2.294069	-1.091001	0.663436
C	-0.580226	0.462014	0.063398
C	-0.031206	-1.760549	0.760825
C	-1.363816	-2.076789	0.913543
C	2.418270	-0.840935	-0.859944
C	2.345600	0.587072	1.127178
C	-4.224079	0.772700	-0.100733
C	-4.472098	-0.736954	0.005700
C	-2.600809	2.560067	-0.026733
C	4.434331	0.236443	-0.051613
C	4.543597	-1.297268	-1.943517
C	4.335386	1.781745	1.833888
C	-2.230054	2.965040	-1.376135
C	-1.914713	3.309126	-2.482106
H	-0.245133	1.429484	-0.284668
H	-1.672176	-3.063001	1.234735
H	-3.457282	3.138794	0.316848
H	-1.792828	2.772494	0.674358
H	3.893672	-1.978779	-2.476715
H	5.353837	-1.861417	-1.491484
H	4.957819	-0.575961	-2.643030
H	3.583075	2.292484	2.421171
H	4.897866	2.516679	1.267015
H	5.011656	1.250667	2.499434
H	-1.636882	3.614203	-3.466256

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	C24	1.645435
F2	C17	1.330912
F3	C22	1.327390
F4	C22	1.350011
O5	C15	1.368560
O5	C22	1.363206
O6	C19	1.207018
O7	C20	1.206663
O8	C21	1.209492
N9	C20	1.380731
N9	C19	1.380149
N9	C14	1.420663
N10	C21	1.351377
N10	C23	1.458529
N10	C13	1.403648
N11	C19	1.376798
N11	C25	1.461739
N11	C24	1.372773
N12	C24	1.372541
N12	C20	1.377078
N12	C26	1.461497
C13	C16	1.385885
C13	C15	1.391818
C14	C17	1.382305
C14	C16	1.384228
C15	C18	1.378297
C16	H29	1.081404
C17	C18	1.378107
C18	H30	1.082065
C21	C22	1.533589
C23	H32	1.090636
C23	H31	1.089274
C23	C27	1.456828
C25	H34	1.085858
C25	H35	1.086822
C25	H33	1.082201
C26	H37	1.085291
C26	H38	1.087353
C26	H36	1.082464
C27	C28	1.200419
C28	H39	1.067152

Solvation input


CPCM Dielectric	-0.04822880Eh
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	-1834.12961640	Eh
Nuclear Repulsion	2877.50206288	Eh
Electronic Energy	-4711.63167928	Eh
One Electron Energy	-8238.49773770	Eh
Two Electron Energy	3526.86605842	Eh
Potential Energy	-3662.16871641	Eh
Kinetic Energy	1828.03910000	Eh
Virial Ratio	2.00333172
Dispersion correction	-0.020403767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.94611	-23.87205	2.07406
y	13.53179	-12.71235	0.81945
z	-2.10593	2.50116	0.39522
μ [Debye]			5.75673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.1296164	Eh
Final Single Point Energy	-1834.15002017
CPCM Dielectric	-0.0482288	Eh
Nuclear Repulsion	2877.50206288	Eh
Dispersion correction	-0.020403767	Eh

Report data

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