Fosthiazate_CONF373_octanol

Title:	Fosthiazate_CONF373_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383293
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H18NO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Fosthiazate_CONF373_octanol
S	1.235326	0.595550	1.105342
S	-3.715948	-0.197729	0.532321
P	0.387919	-0.351098	-0.529455
O	0.586614	-1.891455	-0.184537
O	0.848458	0.122098	-1.855998
O	-1.494030	-0.973186	1.735839
N	-1.310010	-0.247270	-0.431682
C	-2.088295	0.433879	-1.465398
C	1.617449	2.302718	0.507003
C	-3.528745	-0.006236	-1.263484
C	2.838899	2.364438	-0.400112
C	-1.984986	-0.545245	0.723618
C	0.399585	2.998227	-0.074413
C	4.109613	1.796384	0.207023
C	1.908017	-2.472785	-0.117662
C	1.767473	-3.965866	-0.250679
H	-1.741364	0.149962	-2.455508
H	-1.995080	1.516012	-1.357025
H	1.866961	2.783691	1.457812
H	-4.227711	0.738831	-1.636431
H	-3.733425	-0.959832	-1.748366
H	2.620964	1.874572	-1.349656
H	2.995156	3.422784	-0.631916
H	0.626766	4.055646	-0.222176
H	-0.460035	2.933866	0.591883
H	0.120876	2.590545	-1.045601
H	4.957433	1.956520	-0.460132
H	4.346649	2.274319	1.159884
H	4.032662	0.722853	0.383786
H	2.534311	-2.069927	-0.916853
H	2.363659	-2.206324	0.837593
H	2.753761	-4.424326	-0.174506
H	1.144031	-4.381564	0.541303
H	1.341438	-4.243793	-1.214904

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	C9	1.848905
S1	P3	2.070459
S2	C12	1.775835
S2	C10	1.815662
P3	O5	1.481799
P3	O4	1.590958
P3	N7	1.703908
O4	C15	1.445172
O6	C12	1.203646
N7	C12	1.370803
N7	C8	1.462279
C8	H18	1.091534
C8	H17	1.086871
C8	C10	1.519660
C9	C11	1.522697
C9	H19	1.094362
C9	C13	1.518213
C10	H21	1.089197
C10	H20	1.087551
C11	C14	1.518556
C11	H23	1.094644
C11	H22	1.090458
C13	H26	1.089536
C13	H24	1.091595
C13	H25	1.089513
C14	H28	1.092040
C14	H27	1.090659
C14	H29	1.090704
C15	H31	1.091386
C15	H30	1.092358
C15	C16	1.505569
C16	H33	1.090284
C16	H34	1.090174
C16	H32	1.090299

Solvation input


CPCM Dielectric	-0.02966036Eh
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	-1772.21154381	Eh
Nuclear Repulsion	1695.10476808	Eh
Electronic Energy	-3467.31631189	Eh
One Electron Energy	-5810.56912976	Eh
Two Electron Energy	2343.25281786	Eh
Potential Energy	-3539.45255587	Eh
Kinetic Energy	1767.24101206	Eh
Virial Ratio	2.00281259
Dispersion correction	-0.016803656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.42688	-18.34327	0.08361
y	6.79085	-5.79539	0.99546
z	-6.81852	5.59231	-1.22621
μ [Debye]			4.02017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21154381	Eh
Final Single Point Energy	-1772.22834746
CPCM Dielectric	-0.02966036	Eh
Nuclear Repulsion	1695.10476808	Eh
Dispersion correction	-0.016803656	Eh

Report data

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