Tebupirimfos_CONF119_octanol

Title:	Tebupirimfos_CONF119_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393092
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_CONF119_octanol
S	1.578527	-0.011084	1.825461
P	1.838198	-0.213010	-0.063753
O	2.150778	1.090430	-0.912434
O	0.562057	-0.809359	-0.878046
O	2.962648	-1.213365	-0.565001
N	-2.485948	1.015739	-0.164753
N	-2.951835	-1.276021	-0.336452
C	-4.790268	0.294776	0.079825
C	-5.610858	-0.975414	0.284225
C	-5.305578	1.037991	-1.159811
C	-4.940253	1.195139	1.309756
C	-3.322889	-0.017779	-0.144075
C	2.911849	2.217277	-0.393228
C	-0.736857	-0.502200	-0.599639
C	-1.206316	0.785533	-0.392556
C	-1.669183	-1.519775	-0.556508
C	4.375620	1.855532	-0.267115
C	2.668668	3.365186	-1.345221
C	3.200011	-2.495741	0.055636
C	4.633753	-2.573145	0.508750
H	-5.570831	-1.639150	-0.579455
H	-6.656948	-0.709372	0.447501
H	-5.276787	-1.542114	1.154794
H	-5.216682	0.425755	-2.059670
H	-6.360223	1.292116	-1.036395
H	-4.757609	1.965728	-1.330184
H	-5.992603	1.438405	1.468038
H	-4.396590	2.132529	1.195810
H	-4.576648	0.702926	2.214185
H	2.506556	2.467360	0.590929
H	-0.548662	1.647565	-0.423555
H	-1.370189	-2.551468	-0.712142
H	4.937435	2.732756	0.055049
H	4.544448	1.075980	0.476853
H	4.788083	1.523377	-1.220850
H	3.172167	4.256438	-0.970823
H	1.606687	3.597269	-1.431023
H	3.060335	3.151726	-2.340997
H	2.521938	-2.644554	0.898058
H	2.974702	-3.254269	-0.693668
H	4.846104	-1.838417	1.285666
H	4.826047	-3.563189	0.923508
H	5.325899	-2.417688	-0.318905

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	1.917637
P2	O4	1.627034
P2	O5	1.586300
P2	O3	1.586481
O3	C13	1.455537
O4	C14	1.363464
O5	C19	1.444306
N6	C15	1.319980
N6	C12	1.330059
N7	C12	1.325844
N7	C16	1.324023
C8	C12	1.516912
C8	C9	1.525952
C8	C11	1.531626
C8	C10	1.534474
C9	H23	1.091166
C9	H22	1.091669
C9	H21	1.089996
C10	H24	1.092008
C10	H26	1.090868
C10	H25	1.091827
C11	H29	1.092005
C11	H27	1.091637
C11	H28	1.089611
C13	C17	1.513073
C13	H30	1.093329
C13	C18	1.511001
C14	C16	1.380779
C14	C15	1.386193
C15	H31	1.084698
C16	H32	1.085362
C17	H34	1.090730
C17	H33	1.090389
C17	H35	1.090900
C18	H38	1.091118
C18	H37	1.090426
C18	H36	1.089961
C19	C20	1.505629
C19	H40	1.089764
C19	H39	1.091606
C20	H42	1.090499
C20	H41	1.090191
C20	H43	1.090067

Solvation input


CPCM Dielectric	-0.01959280Eh
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	-1584.19634497	Eh
Nuclear Repulsion	1987.05281015	Eh
Electronic Energy	-3571.24915511	Eh
One Electron Energy	-6123.20121633	Eh
Two Electron Energy	2551.95206121	Eh
Potential Energy	-3163.12107992	Eh
Kinetic Energy	1578.92473496	Eh
Virial Ratio	2.00333873
Dispersion correction	-0.020492275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.82924	8.41592	1.58667
y	6.94979	-6.97802	-0.02823
z	-0.85745	0.27200	-0.58544
μ [Debye]			4.29937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19634497	Eh
Final Single Point Energy	-1584.21683724
CPCM Dielectric	-0.0195928	Eh
Nuclear Repulsion	1987.05281015	Eh
Dispersion correction	-0.020492275	Eh

Report data

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