Tebupirimfos_CONF394_octanol

Title:	Tebupirimfos_CONF394_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392990
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_CONF394_octanol
S	3.521272	-0.249521	1.681438
P	1.938835	-0.112132	0.614667
O	1.677843	1.212334	-0.217224
O	0.610771	-0.147969	1.553813
O	1.688748	-1.234001	-0.489337
N	-2.586461	-1.218213	0.259930
N	-2.507552	1.128332	0.254916
C	-4.518421	0.051066	-0.568407
C	-5.410747	0.852579	0.386370
C	-5.123452	-1.333885	-0.776940
C	-4.439645	0.776908	-1.917093
C	-3.121235	-0.029700	0.017350
C	2.722872	1.994012	-0.859114
C	-0.647301	-0.104356	1.009763
C	-1.356310	-1.259537	0.752254
C	-1.283998	1.097822	0.747578
C	3.216569	1.294669	-2.106919
C	2.116450	3.348854	-1.142735
C	2.029110	-2.621404	-0.275419
C	3.337680	-2.955457	-0.945005
H	-5.488595	0.370402	1.363044
H	-6.419914	0.931913	-0.022534
H	-5.033946	1.863854	0.540192
H	-4.533736	-1.942463	-1.463399
H	-5.219743	-1.886472	0.158514
H	-6.123736	-1.233133	-1.202586
H	-3.806024	0.239946	-2.626093
H	-4.043247	1.787016	-1.810156
H	-5.435150	0.855322	-2.358573
H	3.544292	2.103056	-0.145372
H	-0.929639	-2.236521	0.957372
H	-0.797724	2.046662	0.949565
H	2.398197	1.092899	-2.799729
H	3.939159	1.932911	-2.616191
H	3.721319	0.354513	-1.881010
H	1.286081	3.275687	-1.847171
H	2.872293	4.000021	-1.581852
H	1.758986	3.825887	-0.229710
H	2.064095	-2.850250	0.791890
H	1.208835	-3.193523	-0.707850
H	3.536378	-4.021943	-0.831003
H	3.307278	-2.734942	-2.012468
H	4.168024	-2.410347	-0.496631

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	1.913370
P2	O4	1.626971
P2	O5	1.593725
P2	O3	1.585676
O3	C13	1.454348
O4	C14	1.371363
O5	C19	1.444470
N6	C15	1.325655
N6	C12	1.325666
N7	C16	1.319368
N7	C12	1.331947
C8	C12	1.517156
C8	C10	1.525660
C8	C9	1.533058
C8	C11	1.533625
C9	H23	1.090100
C9	H21	1.091992
C9	H22	1.091748
C10	H25	1.090733
C10	H24	1.090577
C10	H26	1.091739
C11	H27	1.092010
C11	H28	1.090360
C11	H29	1.091826
C13	C18	1.511220
C13	H30	1.093640
C13	C17	1.513220
C14	C15	1.379655
C14	C16	1.385408
C15	H31	1.085642
C16	H32	1.085154
C17	H35	1.090734
C17	H34	1.090343
C17	H33	1.091068
C18	H38	1.090392
C18	H37	1.090019
C18	H36	1.091374
C19	H39	1.092128
C19	C20	1.507412
C19	H40	1.089572
C20	H43	1.089796
C20	H41	1.090812
C20	H42	1.090426

Solvation input


CPCM Dielectric	-0.02045540Eh
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	-1584.19593519	Eh
Nuclear Repulsion	2011.63123415	Eh
Electronic Energy	-3595.82716935	Eh
One Electron Energy	-6172.04500464	Eh
Two Electron Energy	2576.21783530	Eh
Potential Energy	-3163.10790499	Eh
Kinetic Energy	1578.91196980	Eh
Virial Ratio	2.00334659
Dispersion correction	-0.021360076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.04158	15.33774	0.29616
y	2.13466	-2.31247	-0.17782
z	-19.58216	18.22042	-1.36174
μ [Debye]			3.57089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19593519	Eh
Final Single Point Energy	-1584.21729527
CPCM Dielectric	-0.0204554	Eh
Nuclear Repulsion	2011.63123415	Eh
Dispersion correction	-0.021360076	Eh

Report data

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