pyroxsulam_CONF50_water

Title:	pyroxsulam_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429156
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F3N6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
pyroxsulam_CONF50_water
S	1.884466	1.397212	-1.045676
F	4.259984	-0.513281	-0.669688
F	4.232673	-2.106354	0.751059
F	2.761456	-2.077055	-0.800165
O	0.884407	2.654853	1.333158
O	2.686744	2.601968	-1.110608
O	2.102131	0.323672	-1.990323
O	-1.474206	-2.745056	-0.383753
O	-5.797955	-0.903108	0.001878
N	0.318012	1.902093	-1.256110
N	-1.907913	-0.562050	-0.637033
N	-0.630104	-0.216217	-0.870548
N	-1.983228	1.607659	-0.877917
N	1.096632	0.950348	2.832694
N	-4.027406	0.464747	-0.442225
C	1.947465	0.718361	0.603876
C	2.543120	-0.495269	0.946443
C	1.298360	1.436991	1.626916
C	-0.763107	1.078726	-0.997959
C	-2.716130	0.537267	-0.646573
C	2.351815	-0.983169	2.230236
C	3.445779	-1.298350	0.034448
C	-2.386158	-1.807374	-0.385403
C	1.589130	-0.244389	3.114108
C	-3.730582	-1.916622	-0.165979
C	-4.504673	-0.734014	-0.212708
C	0.027847	3.343312	2.243651
C	-1.888186	-4.079762	-0.081531
C	-6.655271	0.234943	-0.019553
H	0.159657	2.885554	-1.060585
H	2.775608	-1.920276	2.556324
H	1.388250	-0.630191	4.105183
H	-4.198355	-2.867608	0.039389
H	-0.878641	2.772874	2.442049
H	-0.232385	4.273659	1.747478
H	0.535844	3.564001	3.181099
H	-0.988549	-4.685646	-0.116982
H	-2.601765	-4.443531	-0.820949
H	-2.325325	-4.133100	0.915699
H	-6.652241	0.721591	-0.994441
H	-6.380790	0.959085	0.747017
H	-7.651617	-0.145326	0.187804

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	C16	1.784889
S1	O6	1.448897
S1	N10	1.659206
S1	O7	1.446452
F2	C22	1.332318
F3	C22	1.336265
F4	C22	1.330886
O5	C27	1.427119
O5	C18	1.319408
O8	C23	1.308016
O8	C28	1.429740
O9	C26	1.321824
O9	C29	1.424995
N10	H30	1.015136
N10	C19	1.383255
N11	N12	1.344219
N11	C20	1.364479
N11	C23	1.357523
N12	C19	1.307976
N13	C19	1.335244
N13	C20	1.317727
N14	C18	1.315833
N14	C24	1.322552
N15	C20	1.329083
N15	C26	1.310530
C16	C18	1.408679
C16	C17	1.394652
C17	C21	1.386639
C17	C22	1.513759
C21	H31	1.078936
C21	C24	1.381562
C23	C25	1.366586
C24	H32	1.082324
C25	C26	1.414200
C25	H33	1.079519
C27	H35	1.086027
C27	H36	1.088840
C27	H34	1.089257
C28	H37	1.085218
C28	H39	1.090139
C28	H38	1.090074
C29	H41	1.089656
C29	H42	1.086419
C29	H40	1.089606

Solvation input


CPCM Dielectric	-0.05874553Eh
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	-1943.85187569	Eh
Nuclear Repulsion	3313.19116561	Eh
Electronic Energy	-5257.04304130	Eh
One Electron Energy	-9262.75956467	Eh
Two Electron Energy	4005.71652337	Eh
Potential Energy	-3881.09713068	Eh
Kinetic Energy	1937.24525498	Eh
Virial Ratio	2.00341032
Dispersion correction	-0.022440077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.09890	32.54025	-3.55865
y	1.15073	-3.58872	-2.43799
z	12.49210	-8.95638	3.53572
μ [Debye]			14.17700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.85187569	Eh
Final Single Point Energy	-1943.87431577
CPCM Dielectric	-0.05874553	Eh
Nuclear Repulsion	3313.19116561	Eh
Dispersion correction	-0.022440077	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License