Tebupirimfos_CONF121_octanol

Title:	Tebupirimfos_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393090
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_CONF121_octanol
S	1.965642	0.142162	1.904835
P	1.804662	0.586790	0.042501
O	2.786189	1.638922	-0.608755
O	0.453730	1.401226	-0.368196
O	1.793372	-0.648471	-0.965329
N	-2.581934	-0.343672	-1.218513
N	-2.644753	0.215725	1.061421
C	-4.523586	-1.012708	0.073660
C	-5.509090	-0.263331	-0.831224
C	-5.052360	-1.009155	1.504894
C	-4.387694	-2.460486	-0.412439
C	-3.168392	-0.338799	-0.022453
C	4.230270	1.717762	-0.451369
C	-0.768640	0.801825	-0.239355
C	-1.390559	0.213749	-1.328523
C	-1.452839	0.786951	0.959525
C	4.569309	2.548914	0.766462
C	4.902607	0.360069	-0.453386
C	1.847342	-2.035049	-0.571108
C	0.472794	-2.608348	-0.335173
H	-6.495930	-0.727434	-0.776360
H	-5.192401	-0.278805	-1.874572
H	-5.618989	0.780033	-0.528355
H	-4.385646	-1.533832	2.190601
H	-5.194922	0.001186	1.889436
H	-6.020137	-1.513032	1.536625
H	-5.350069	-2.971065	-0.341766
H	-3.671705	-3.021372	0.192199
H	-4.060198	-2.509192	-1.451010
H	4.536159	2.258010	-1.347922
H	-0.914798	0.203729	-2.304154
H	-1.039014	1.248974	1.849188
H	4.327149	2.030555	1.694019
H	5.638688	2.762252	0.768068
H	4.042737	3.503650	0.752783
H	4.649523	-0.222865	-1.339269
H	4.664086	-0.223138	0.437469
H	5.983062	0.508995	-0.462299
H	2.346795	-2.543778	-1.394719
H	2.471861	-2.144030	0.317084
H	-0.159927	-2.523158	-1.218601
H	0.569210	-3.668986	-0.097383
H	-0.027846	-2.126610	0.505720

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	1.921431
P2	O3	1.579402
P2	O4	1.630029
P2	O5	1.594277
O3	C13	1.454770
O4	C14	1.367505
O5	C19	1.442540
N6	C12	1.332110
N6	C15	1.319922
N7	C12	1.325322
N7	C16	1.325647
C8	C12	1.516556
C8	C10	1.525793
C8	C11	1.533238
C8	C9	1.533492
C9	H22	1.090462
C9	H23	1.091978
C9	H21	1.091904
C10	H24	1.090866
C10	H26	1.091554
C10	H25	1.090406
C11	H29	1.090071
C11	H27	1.091719
C11	H28	1.092163
C13	C18	1.515048
C13	H30	1.090524
C13	C17	1.512902
C14	C16	1.380457
C14	C15	1.385245
C15	H31	1.085497
C16	H32	1.084535
C17	H34	1.090453
C17	H35	1.090406
C17	H33	1.089816
C18	H38	1.090707
C18	H36	1.090253
C18	H37	1.091167
C19	H39	1.089309
C19	C20	1.507886
C19	H40	1.091231
C20	H41	1.089972
C20	H42	1.091235
C20	H43	1.090785

Solvation input


CPCM Dielectric	-0.01904301Eh
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	-1584.19119889	Eh
Nuclear Repulsion	2030.95975732	Eh
Electronic Energy	-3615.15095621	Eh
One Electron Energy	-6211.02463784	Eh
Two Electron Energy	2595.87368163	Eh
Potential Energy	-3163.10931883	Eh
Kinetic Energy	1578.91811993	Eh
Virial Ratio	2.00333968
Dispersion correction	-0.022865183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.60987	11.14576	1.53589
y	-12.85855	12.22858	-0.62998
z	-1.84445	0.83546	-1.00899
μ [Debye]			4.93782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19119889	Eh
Final Single Point Energy	-1584.21406407
CPCM Dielectric	-0.01904301	Eh
Nuclear Repulsion	2030.95975732	Eh
Dispersion correction	-0.022865183	Eh

Report data

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