pyrimisulfan_CONF3_octanol

Title:	pyrimisulfan_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429232
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H19F2N3O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pyrimisulfan_CONF3_octanol
S	-0.416577	-1.440910	-0.273065
F	-1.229609	-3.442871	1.137569
F	-0.931332	-3.841695	-0.987850
O	0.893386	0.968389	2.725084
O	-3.681161	-0.934428	-0.680810
O	0.946615	-1.892326	-0.058134
O	-0.795228	-0.790413	-1.509860
O	2.001070	1.328866	-2.983282
O	4.527951	-0.787463	0.289373
N	-0.897151	-0.536863	1.020334
N	1.405816	1.521516	-0.782304
N	2.694067	0.453271	0.875297
C	-0.646560	1.882322	1.151216
C	-1.457920	0.768259	0.908139
C	0.799405	1.748935	1.558704
C	-2.823693	0.926159	0.665105
C	-1.202421	3.151394	1.076746
C	-3.343175	2.214821	0.577934
C	-3.761740	-0.245791	0.542514
C	-2.541825	3.325500	0.769319
C	1.683263	1.191868	0.461816
C	-1.429700	-2.963449	-0.100965
C	2.226269	1.045142	-1.711458
C	3.506755	-0.023433	-0.059349
C	3.323094	0.251118	-1.406156
C	-4.028606	-0.162482	-1.804979
C	0.872166	2.131436	-3.316292
C	4.704609	-1.106853	1.665591
H	1.175641	2.764772	1.753497
H	-0.576473	4.013888	1.270076
H	-0.276711	-0.654587	1.819920
H	-4.401052	2.341447	0.380949
H	-4.785471	0.112494	0.713029
H	-3.543719	-0.980140	1.321386
H	-2.961579	4.320685	0.705137
H	-2.484869	-2.779544	-0.289826
H	1.774685	0.561997	2.719094
H	3.981499	-0.140244	-2.168875
H	-3.348879	0.679059	-1.971158
H	-3.979474	-0.814363	-2.676677
H	-5.048312	0.233446	-1.727585
H	0.931813	3.122869	-2.866132
H	-0.063370	1.657956	-3.017664
H	0.892337	2.230389	-4.398876
H	3.854739	-1.663066	2.062793
H	4.866378	-0.215603	2.272639
H	5.592085	-1.733211	1.710575

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	O6	1.451986
S1	C22	1.836889
S1	N10	1.649586
S1	O7	1.447821
F2	C22	1.343074
F3	C22	1.343969
O4	H37	0.970504
O4	C15	1.406601
O5	C26	1.407258
O5	C19	1.406142
O8	C23	1.322403
O8	C27	1.424584
O9	C24	1.322191
O9	C28	1.423796
N10	C14	1.424919
N10	H31	1.018893
N11	C23	1.327932
N11	C21	1.316617
N12	C24	1.327129
N12	C21	1.318414
C13	C17	1.387469
C13	C14	1.399474
C13	C15	1.508195
C14	C16	1.396185
C15	H29	1.100646
C15	C21	1.514824
C16	C18	1.392160
C16	C19	1.506130
C17	H30	1.083090
C17	C20	1.385217
C18	H32	1.083486
C18	C20	1.382895
C19	H33	1.097938
C19	H34	1.092448
C20	H35	1.081992
C22	H36	1.087599
C23	C25	1.388059
C24	C25	1.386722
C25	H38	1.080926
C26	H40	1.089596
C26	H39	1.094457
C26	H41	1.096608
C27	H44	1.087284
C27	H43	1.090225
C27	H42	1.090478
C28	H46	1.090414
C28	H47	1.087181
C28	H45	1.090606

Solvation input


CPCM Dielectric	-0.03556752Eh
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	-1834.78247364	Eh
Nuclear Repulsion	3274.17901526	Eh
Electronic Energy	-5108.96148890	Eh
One Electron Energy	-9036.03724645	Eh
Two Electron Energy	3927.07575755	Eh
Potential Energy	-3662.98883093	Eh
Kinetic Energy	1828.20635729	Eh
Virial Ratio	2.00359703
Dispersion correction	-0.031152457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.59200	4.47824	-1.11376
y	19.60140	-17.83303	1.76836
z	-1.76782	2.58061	0.81279
μ [Debye]			5.69964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.78247364	Eh
Final Single Point Energy	-1834.8136261
CPCM Dielectric	-0.03556752	Eh
Nuclear Repulsion	3274.17901526	Eh
Dispersion correction	-0.031152457	Eh

Report data

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