Tebupirimfos_CONF302_octanol

Title:	Tebupirimfos_CONF302_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393022
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_CONF302_octanol
S	1.511432	-0.977393	2.099367
P	1.948330	-0.338989	0.350093
O	2.366729	1.184698	0.321721
O	0.739434	-0.477984	-0.743208
O	3.115219	-1.042720	-0.461123
N	-2.817834	-0.746185	-1.009472
N	-2.345942	0.939341	0.549621
C	-4.685016	0.382295	0.055157
C	-4.983127	1.473300	1.079429
C	-5.287144	-0.942680	0.538094
C	-5.313881	0.763744	-1.289690
C	-3.192540	0.189423	-0.138391
C	2.659513	1.937743	-0.896859
C	-0.574188	-0.221779	-0.490714
C	-1.527562	-0.955596	-1.180002
C	-1.044898	0.746342	0.377713
C	1.776633	3.164539	-0.887340
C	4.134513	2.268041	-0.902592
C	3.280196	-2.476551	-0.523385
C	4.384585	-2.917414	0.401448
H	-4.570914	1.239495	2.061744
H	-6.063787	1.579625	1.193101
H	-4.587177	2.443241	0.776352
H	-4.851864	-1.257484	1.488899
H	-6.363226	-0.834210	0.688114
H	-5.131238	-1.744095	-0.184314
H	-6.391285	0.898999	-1.174838
H	-5.154754	-0.007212	-2.043995
H	-4.903694	1.700106	-1.674070
H	2.419773	1.326985	-1.770980
H	-1.227149	-1.723655	-1.886033
H	-0.380710	1.388327	0.945867
H	1.970593	3.760085	-1.780057
H	0.718770	2.899444	-0.891612
H	1.975450	3.790953	-0.016361
H	4.376205	2.836125	-1.801553
H	4.748726	1.367511	-0.905738
H	4.410094	2.874614	-0.038480
H	2.342239	-2.982964	-0.286690
H	3.521364	-2.698058	-1.562112
H	4.553123	-3.987417	0.274493
H	5.319700	-2.403579	0.177259
H	4.128656	-2.738146	1.445274

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	1.912694
P2	O3	1.580343
P2	O5	1.585856
P2	O4	1.635866
O3	C13	1.462100
O4	C14	1.361983
O5	C19	1.444633
N6	C15	1.318232
N6	C12	1.332122
N7	C16	1.326468
N7	C12	1.323807
C8	C11	1.532837
C8	C9	1.525875
C8	C12	1.517282
C8	C10	1.533410
C9	H23	1.090604
C9	H21	1.090654
C9	H22	1.091812
C10	H26	1.090159
C10	H24	1.092062
C10	H25	1.091890
C11	H29	1.092142
C11	H27	1.091918
C11	H28	1.090262
C13	C17	1.511488
C13	C18	1.511540
C13	H30	1.092972
C14	C15	1.386552
C14	C16	1.383109
C15	H31	1.085653
C16	H32	1.084477
C17	H34	1.090581
C17	H35	1.091113
C17	H33	1.090522
C18	H36	1.090534
C18	H37	1.090056
C18	H38	1.091130
C19	H40	1.089119
C19	H39	1.091898
C19	C20	1.506437
C20	H42	1.090288
C20	H41	1.090609
C20	H43	1.089591

Solvation input


CPCM Dielectric	-0.02167491Eh
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	-1584.19590641	Eh
Nuclear Repulsion	1996.31292407	Eh
Electronic Energy	-3580.50883047	Eh
One Electron Energy	-6141.45764318	Eh
Two Electron Energy	2560.94881271	Eh
Potential Energy	-3163.09975868	Eh
Kinetic Energy	1578.90385227	Eh
Virial Ratio	2.00335173
Dispersion correction	-0.020993806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.44059	11.79070	1.35011
y	7.30105	-7.20973	0.09131
z	-7.19994	5.13934	-2.06060
μ [Debye]			6.26604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19590641	Eh
Final Single Point Energy	-1584.21690021
CPCM Dielectric	-0.02167491	Eh
Nuclear Repulsion	1996.31292407	Eh
Dispersion correction	-0.020993806	Eh

Report data

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