Tebupirimfos_CONF407_octanol

Title:	Tebupirimfos_CONF407_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392981
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF407_octanol
S	2.005405	-1.100514	2.019877
P	1.987287	0.068242	0.499065
O	3.226426	1.041510	0.447118
O	0.763565	1.146767	0.440185
O	1.871701	-0.633397	-0.927440
N	-2.363399	0.318910	-1.155397
N	-2.523265	-0.177112	1.134893
C	-4.432006	-0.670269	-0.279008
C	-4.943404	-0.443896	-1.698864
C	-5.373389	0.021684	0.712473
C	-4.402357	-2.176245	0.014585
C	-3.024133	-0.134365	-0.098274
C	3.389978	2.275300	-0.311953
C	-0.520048	0.705853	0.264248
C	-1.116170	0.731562	-0.980460
C	-1.284525	0.240431	1.321689
C	4.637463	2.924748	0.242989
C	3.489129	2.001918	-1.797492
C	1.804319	-2.060006	-1.139385
C	0.380487	-2.554951	-1.155715
H	-4.330624	-0.950864	-2.444533
H	-4.973979	0.615174	-1.959348
H	-5.959199	-0.833909	-1.787142
H	-6.388188	-0.362660	0.592500
H	-5.073975	-0.149921	1.746104
H	-5.408738	1.100519	0.547318
H	-4.071279	-2.381090	1.033280
H	-3.733587	-2.704152	-0.668804
H	-5.400120	-2.603539	-0.104135
H	2.528959	2.915351	-0.108053
H	-0.581009	1.100126	-1.849968
H	-0.888643	0.213974	2.331391
H	4.552513	3.101285	1.315596
H	5.521764	2.311941	0.059794
H	4.791616	3.889273	-0.240796
H	4.272410	1.274783	-2.016897
H	3.741118	2.929168	-2.313144
H	2.550454	1.644210	-2.219509
H	2.287965	-2.226322	-2.101196
H	2.390117	-2.574543	-0.376320
H	-0.105688	-2.426467	-0.187764
H	-0.215124	-2.052132	-1.918025
H	0.381757	-3.621516	-1.386145

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	P2	1.918121
P2	O4	1.632231
P2	O3	1.576520
P2	O5	1.593918
O3	C13	1.457798
O4	C14	1.368584
O5	C19	1.443840
N6	C15	1.325317
N6	C12	1.326475
N7	C16	1.320497
N7	C12	1.331689
C8	C9	1.526029
C8	C11	1.534614
C8	C12	1.517223
C8	C10	1.532330
C9	H23	1.091670
C9	H21	1.090201
C9	H22	1.091062
C10	H25	1.089720
C10	H26	1.091976
C10	H24	1.091756
C11	H29	1.091882
C11	H27	1.090557
C11	H28	1.092227
C13	C18	1.513735
C13	C17	1.511940
C13	H30	1.092060
C14	C16	1.385361
C14	C15	1.380333
C15	H31	1.085486
C16	H32	1.084860
C17	H35	1.090009
C17	H34	1.091367
C17	H33	1.090352
C18	H37	1.090499
C18	H36	1.091051
C18	H38	1.089571
C19	H40	1.090952
C19	H39	1.089337
C19	C20	1.507493
C20	H42	1.090273
C20	H43	1.091174
C20	H41	1.090781

Solvation input


CPCM Dielectric	-0.02016885Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.19369850	Eh
Nuclear Repulsion	2029.29425454	Eh
Electronic Energy	-3613.48795304	Eh
One Electron Energy	-6207.34155919	Eh
Two Electron Energy	2593.85360614	Eh
Potential Energy	-3163.08952786	Eh
Kinetic Energy	1578.89582936	Eh
Virial Ratio	2.00335543
Dispersion correction	-0.022555087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.01918	15.58021	0.56103
y	-1.83155	2.54047	0.70892
z	-14.09535	12.23453	-1.86082
μ [Debye]			5.25849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1936985	Eh
Final Single Point Energy	-1584.21625359
CPCM Dielectric	-0.02016885	Eh
Nuclear Repulsion	2029.29425454	Eh
Dispersion correction	-0.022555087	Eh

Report data

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