pyroxsulam_CONF44_octanol

Title:	pyroxsulam_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429178
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_CONF44_octanol
S	1.759158	1.451143	-1.044647
F	2.176282	-2.006860	-0.722107
F	4.008777	-0.838176	-0.761853
F	3.731754	-2.369887	0.691590
O	1.097733	2.897471	1.319561
O	2.516243	2.676245	-1.177211
O	1.961660	0.367804	-1.976325
O	-1.414101	-2.796176	-0.245762
O	-5.856739	-1.207230	-0.137360
N	0.169392	1.901321	-1.152238
N	-1.963843	-0.654220	-0.568934
N	-0.694074	-0.244373	-0.736960
N	-2.141067	1.491598	-0.916038
N	1.548381	1.359942	2.930033
N	-4.148432	0.242783	-0.540653
C	1.952348	0.839925	0.622074
C	2.487024	-0.397312	0.986557
C	1.531850	1.699480	1.660072
C	-0.882222	1.035494	-0.939639
C	-2.836029	0.395458	-0.675440
C	2.509170	-0.733172	2.332957
C	3.094042	-1.401790	0.025518
C	-2.380106	-1.919007	-0.315664
C	2.013288	0.167520	3.255109
C	-3.727331	-2.105873	-0.166731
C	-4.565982	-0.973278	-0.291387
C	0.617092	3.774355	2.337631
C	-1.755594	-4.158486	0.011921
C	-6.767343	-0.118848	-0.254556
H	-0.024209	2.889537	-1.032388
H	2.903453	-1.673831	2.682632
H	2.006350	-0.086963	4.307714
H	-4.148155	-3.078666	0.038579
H	-0.240052	3.349209	2.859349
H	0.311789	4.678910	1.818554
H	1.398058	4.016972	3.057622
H	-0.815553	-4.701715	0.026660
H	-2.392433	-4.558151	-0.778386
H	-2.250107	-4.261805	0.978313
H	-6.580164	0.646117	0.499702
H	-7.755130	-0.544355	-0.096038
H	-6.726315	0.336130	-1.244479

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	1.785740
S1	O6	1.446245
S1	N10	1.655775
S1	O7	1.443140
F2	C22	1.329412
F3	C22	1.332049
F4	C22	1.336989
O5	C18	1.318934
O5	C27	1.427028
O8	C23	1.306705
O8	C28	1.427903
O9	C26	1.320800
O9	C29	1.423907
N10	H30	1.014109
N10	C19	1.378676
N11	N12	1.344812
N11	C20	1.368896
N11	C23	1.355399
N12	C19	1.309404
N13	C19	1.339134
N13	C20	1.319993
N14	C18	1.314671
N14	C24	1.320486
N15	C20	1.328111
N15	C26	1.309689
C16	C18	1.411770
C16	C17	1.396238
C17	C21	1.387835
C17	C22	1.516919
C21	H31	1.078226
C21	C24	1.381126
C23	C25	1.368253
C24	H32	1.082953
C25	C26	1.414795
C25	H33	1.079616
C27	H36	1.089568
C27	H35	1.086679
C27	H34	1.089787
C28	H37	1.085814
C28	H39	1.090473
C28	H38	1.090817
C29	H40	1.090464
C29	H41	1.087156
C29	H42	1.090246

Solvation input


CPCM Dielectric	-0.04885435Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1943.85245043	Eh
Nuclear Repulsion	3298.82418004	Eh
Electronic Energy	-5242.67663047	Eh
One Electron Energy	-9234.23042844	Eh
Two Electron Energy	3991.55379797	Eh
Potential Energy	-3881.06791820	Eh
Kinetic Energy	1937.21546778	Eh
Virial Ratio	2.00342604
Dispersion correction	-0.021762473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.83564	29.02063	-2.81500
y	2.34225	-4.46820	-2.12595
z	12.62713	-9.23722	3.38991
μ [Debye]			12.43545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.85245043	Eh
Final Single Point Energy	-1943.8742129
CPCM Dielectric	-0.04885435	Eh
Nuclear Repulsion	3298.82418004	Eh
Dispersion correction	-0.021762473	Eh

Report data

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