Tebupirimfos_CONF303_octanol

Title:	Tebupirimfos_CONF303_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393021
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_CONF303_octanol
S	1.491449	-1.266912	1.970341
P	1.945873	-0.379338	0.337714
O	2.365632	1.133416	0.524204
O	0.755664	-0.356157	-0.783484
O	3.121080	-0.976063	-0.545362
N	-2.798297	-0.632694	-1.138842
N	-2.363062	0.851759	0.622593
C	-4.679894	0.411146	0.045952
C	-4.975487	1.914691	0.059416
C	-5.050532	-0.190214	1.407449
C	-5.518993	-0.253206	-1.042046
C	-3.194731	0.194357	-0.181562
C	2.694568	2.021161	-0.595043
C	-0.566280	-0.159809	-0.520611
C	-1.496974	-0.813784	-1.305072
C	-1.063170	0.687303	0.460296
C	1.755748	3.202462	-0.527125
C	4.151160	2.400706	-0.469037
C	3.242326	-2.395216	-0.804763
C	4.374444	-2.976821	-0.000198
H	-4.426720	2.429658	0.847411
H	-6.040354	2.084595	0.229726
H	-4.715544	2.382599	-0.892487
H	-4.495805	0.278605	2.221240
H	-6.115018	-0.045782	1.604152
H	-4.852100	-1.263609	1.440057
H	-5.291220	0.140183	-2.033916
H	-6.577037	-0.064093	-0.850117
H	-5.379318	-1.333974	-1.071966
H	2.538721	1.492987	-1.538835
H	-1.177958	-1.491934	-2.090469
H	-0.412813	1.250237	1.121460
H	1.863952	3.745585	0.413024
H	1.980501	3.892091	-1.341395
H	0.714714	2.895132	-0.634542
H	4.347570	2.925583	0.467100
H	4.426066	3.063637	-1.290207
H	4.798541	1.524913	-0.520205
H	2.302989	-2.907456	-0.585709
H	3.426474	-2.486120	-1.874723
H	4.176710	-2.917079	1.070221
H	4.494979	-4.029211	-0.261515
H	5.317101	-2.470807	-0.212096

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	1.913050
P2	O4	1.635304
P2	O5	1.586510
P2	O3	1.580949
O3	C13	1.465948
O4	C14	1.362054
O5	C19	1.447752
N6	C15	1.324337
N6	C12	1.325729
N7	C16	1.320267
N7	C12	1.330607
C8	C12	1.518048
C8	C9	1.532385
C8	C10	1.533845
C8	C11	1.526169
C9	H23	1.092075
C9	H22	1.091703
C9	H21	1.089620
C10	H26	1.092069
C10	H25	1.092100
C10	H24	1.090765
C11	H27	1.091074
C11	H28	1.091814
C11	H29	1.090167
C13	H30	1.092703
C13	C17	1.510453
C13	C18	1.510494
C14	C15	1.381757
C14	C16	1.388048
C15	H31	1.085591
C16	H32	1.084895
C17	H35	1.090753
C17	H34	1.090476
C17	H33	1.091133
C18	H38	1.090291
C18	H36	1.091066
C18	H37	1.090583
C19	H40	1.089490
C19	H39	1.092121
C19	C20	1.505749
C20	H43	1.090666
C20	H41	1.090167
C20	H42	1.091027

Solvation input


CPCM Dielectric	-0.02169503Eh
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	-1584.19595928	Eh
Nuclear Repulsion	1996.80553242	Eh
Electronic Energy	-3581.00149171	Eh
One Electron Energy	-6142.42477811	Eh
Two Electron Energy	2561.42328641	Eh
Potential Energy	-3163.08991404	Eh
Kinetic Energy	1578.89395476	Eh
Virial Ratio	2.00335805
Dispersion correction	-0.021031855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.41041	11.77751	1.36710
y	8.56594	-8.15160	0.41434
z	-6.18931	4.23744	-1.95188
μ [Debye]			6.14803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19595928	Eh
Final Single Point Energy	-1584.21699114
CPCM Dielectric	-0.02169503	Eh
Nuclear Repulsion	1996.80553242	Eh
Dispersion correction	-0.021031855	Eh

Report data

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