Tebupirimfos_CONF438_octanol

Title:	Tebupirimfos_CONF438_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392973
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_CONF438_octanol
S	3.516675	-0.525567	1.693499
P	1.925012	-0.216445	0.679148
O	1.735085	1.184580	-0.039416
O	0.607097	-0.220759	1.628175
O	1.590461	-1.238892	-0.496197
N	-2.455027	1.218712	0.351644
N	-2.592097	-1.121759	0.222483
C	-4.470747	0.183173	-0.588101
C	-5.470546	-0.508706	0.346389
C	-4.450216	-0.544512	-1.937691
C	-4.902807	1.630524	-0.805230
C	-3.089236	0.099171	0.032061
C	2.665232	1.652144	-1.055306
C	-0.644611	-0.105381	1.077082
C	-1.239406	1.123163	0.870925
C	-1.381912	-1.227255	0.738878
C	1.840197	2.093100	-2.242563
C	3.504547	2.761235	-0.460744
C	2.139132	-2.568287	-0.594422
C	3.339099	-2.581922	-1.506721
H	-6.472658	-0.474330	-0.085530
H	-5.514581	-0.017462	1.320634
H	-5.213530	-1.555849	0.508654
H	-3.745627	-0.082255	-2.632262
H	-4.174002	-1.593336	-1.828685
H	-5.439371	-0.507103	-2.398138
H	-5.897898	1.649481	-1.253660
H	-4.229233	2.163586	-1.477630
H	-4.952657	2.191279	0.128546
H	3.318959	0.827357	-1.357219
H	-0.733908	2.045920	1.135528
H	-0.985875	-2.225660	0.897309
H	2.499019	2.433323	-3.041697
H	1.235882	1.273948	-2.633791
H	1.177456	2.919141	-1.978352
H	4.210168	3.127622	-1.206791
H	4.079957	2.407407	0.395183
H	2.885349	3.600853	-0.140691
H	2.392825	-2.949827	0.396124
H	1.334826	-3.185467	-0.993228
H	3.687473	-3.608710	-1.625899
H	3.092553	-2.196152	-2.496379
H	4.161797	-1.995947	-1.096561

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	1.912552
P2	O4	1.624060
P2	O5	1.593348
P2	O3	1.585963
O3	C13	1.454587
O4	C14	1.372512
O5	C19	1.441520
N6	C15	1.325336
N6	C12	1.325793
N7	C16	1.319978
N7	C12	1.331945
C8	C12	1.516651
C8	C11	1.525990
C8	C9	1.533482
C8	C10	1.533408
C9	H23	1.090365
C9	H21	1.091771
C9	H22	1.091977
C10	H24	1.092042
C10	H25	1.090050
C10	H26	1.091714
C11	H29	1.090353
C11	H27	1.091629
C11	H28	1.090861
C13	H30	1.094890
C13	C18	1.512626
C13	C17	1.511524
C14	C16	1.384412
C14	C15	1.380435
C15	H31	1.084907
C16	H32	1.085706
C17	H33	1.090144
C17	H35	1.091502
C17	H34	1.090535
C18	H37	1.090368
C18	H38	1.091237
C18	H36	1.090287
C19	H39	1.091382
C19	C20	1.507447
C19	H40	1.089434
C20	H43	1.090151
C20	H41	1.090808
C20	H42	1.090425

Solvation input


CPCM Dielectric	-0.02047448Eh
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	-1584.19574139	Eh
Nuclear Repulsion	2016.07828881	Eh
Electronic Energy	-3600.27403020	Eh
One Electron Energy	-6180.86512908	Eh
Two Electron Energy	2580.59109888	Eh
Potential Energy	-3163.11856292	Eh
Kinetic Energy	1578.92282153	Eh
Virial Ratio	2.00333957
Dispersion correction	-0.021409676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.58733	14.90216	0.31483
y	4.07419	-4.39150	-0.31731
z	-21.14109	19.39431	-1.74678
μ [Debye]			4.58303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19574139	Eh
Final Single Point Energy	-1584.21715107
CPCM Dielectric	-0.02047448	Eh
Nuclear Repulsion	2016.07828881	Eh
Dispersion correction	-0.021409676	Eh

Report data

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