pyrimisulfan_CONF4_octanol

Title:	pyrimisulfan_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429231
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_CONF4_octanol
S	-0.360647	-1.477024	-0.064631
F	-1.524084	-3.368409	1.260537
F	-0.807729	-3.896089	-0.731124
O	0.846178	1.047927	2.750364
O	-3.526197	-0.926370	-0.846666
O	0.931628	-1.980251	0.366708
O	-0.529077	-0.853890	-1.361286
O	4.428746	-0.854278	0.358453
O	1.997499	1.306539	-2.956770
N	-0.960975	-0.501528	1.120038
N	2.638998	0.462132	0.917604
N	1.403759	1.556959	-0.761364
C	-0.676268	1.920260	1.118629
C	-1.486257	0.803026	0.886530
C	0.759676	1.801744	1.567388
C	-2.827302	0.961477	0.531674
C	-1.213284	3.188782	0.950727
C	-3.326482	2.247965	0.351594
C	-3.751178	-0.211185	0.343984
C	-2.529360	3.359628	0.554442
C	1.656300	1.227797	0.488023
C	-1.448807	-2.957462	-0.014824
C	3.439873	-0.056298	-0.005868
C	2.208847	1.037072	-1.679296
C	3.272183	0.204519	-1.357231
C	-3.746518	-0.186435	-2.023290
C	4.576909	-1.175025	1.737601
C	0.875332	2.109225	-3.310858
H	1.126421	2.823755	1.746120
H	-0.588856	4.054247	1.135473
H	-0.418840	-0.579805	1.978728
H	-4.364730	2.373054	0.068022
H	-4.787179	0.149401	0.384963
H	-3.626744	-0.927442	1.159329
H	-2.933072	4.354341	0.419100
H	-2.434591	-2.758772	-0.428044
H	1.705452	0.596231	2.731098
H	3.916200	-0.226337	-2.110950
H	-3.591358	-0.859307	-2.866052
H	-4.771171	0.200474	-2.074283
H	-3.058985	0.658288	-2.132359
H	4.772417	-0.289076	2.342488
H	5.435104	-1.840171	1.793709
H	3.698778	-1.691273	2.127255
H	-0.063620	1.656418	-2.990757
H	0.889745	2.170161	-4.396375
H	0.947586	3.115087	-2.895971

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	1.452331
S1	N10	1.647855
S1	C22	1.838007
S1	O7	1.448440
F2	C22	1.342047
F3	C22	1.343535
O4	H37	0.970954
O4	C15	1.405402
O5	C26	1.407299
O5	C19	1.407037
O8	C23	1.321882
O8	C27	1.423685
O9	C24	1.322581
O9	C28	1.424409
N10	H31	1.018522
N10	C14	1.425591
N11	C23	1.327769
N11	C21	1.317755
N12	C24	1.327045
N12	C21	1.316470
C13	C17	1.387705
C13	C14	1.399344
C13	C15	1.509094
C14	C16	1.396220
C15	H29	1.100433
C15	C21	1.516040
C16	C18	1.391640
C16	C19	1.504630
C17	H30	1.083084
C17	C20	1.385022
C18	H32	1.083522
C18	C20	1.382876
C19	H33	1.097725
C19	H34	1.092381
C20	H35	1.082014
C22	H36	1.087198
C23	C25	1.386480
C24	C25	1.388364
C25	H38	1.080966
C26	H39	1.089532
C26	H40	1.096455
C26	H41	1.094602
C27	H42	1.090421
C27	H43	1.087229
C27	H44	1.090622
C28	H46	1.087322
C28	H45	1.090472
C28	H47	1.090463

Solvation input


CPCM Dielectric	-0.03490288Eh
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	-1834.78174368	Eh
Nuclear Repulsion	3286.50780501	Eh
Electronic Energy	-5121.28954869	Eh
One Electron Energy	-9060.71495852	Eh
Two Electron Energy	3939.42540983	Eh
Potential Energy	-3663.00702477	Eh
Kinetic Energy	1828.22528109	Eh
Virial Ratio	2.00358624
Dispersion correction	-0.031638182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.19647	3.89851	-1.29796
y	19.52724	-17.71575	1.81149
z	-4.13216	4.49398	0.36182
μ [Debye]			5.73855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.78174368	Eh
Final Single Point Energy	-1834.81338186
CPCM Dielectric	-0.03490288	Eh
Nuclear Repulsion	3286.50780501	Eh
Dispersion correction	-0.031638182	Eh

Report data

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