Fosthiazate_CONF190_octanol

Title:	Fosthiazate_CONF190_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383312
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_CONF190_octanol
S	1.575495	0.203947	0.765799
S	-3.397968	0.570345	0.436499
P	0.464315	-0.838138	-0.624436
O	0.365057	-2.301591	-0.008577
O	0.934212	-0.727630	-2.026304
O	-1.456235	-0.663500	1.728074
N	-1.131862	-0.255726	-0.509606
C	-1.902692	0.111901	-1.698930
C	1.675828	1.840321	-0.105232
C	-2.937496	1.119384	-1.230618
C	1.431552	2.947894	0.912552
C	-1.828304	-0.220979	0.672357
C	3.015047	1.960616	-0.805937
C	0.028045	2.965829	1.494071
C	1.282505	-3.358428	-0.377721
C	2.589697	-3.274200	0.369852
H	-2.382258	-0.774242	-2.118332
H	-1.257779	0.549287	-2.455963
H	0.872440	1.868081	-0.845300
H	-2.529128	2.128116	-1.180247
H	-3.810895	1.121772	-1.878712
H	2.175941	2.888369	1.712076
H	1.620158	3.893708	0.395729
H	3.070530	2.913827	-1.336145
H	3.156432	1.164409	-1.535760
H	3.842918	1.924173	-0.096594
H	-0.107359	3.829613	2.145830
H	-0.725605	3.029003	0.706269
H	-0.181310	2.074476	2.085742
H	0.754874	-4.278574	-0.132120
H	1.443118	-3.346058	-1.456962
H	3.183638	-4.159554	0.138502
H	3.175985	-2.401411	0.081636
H	2.434358	-3.249998	1.448716

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	1.856470
S1	P3	2.062381
S2	C10	1.814596
S2	C12	1.773603
P3	N7	1.702989
P3	O4	1.590858
P3	O5	1.482649
O4	C15	1.447371
O6	C12	1.203660
N7	C8	1.464179
N7	C12	1.372325
C8	H18	1.086425
C8	H17	1.091389
C8	C10	1.518274
C9	H19	1.092659
C9	C13	1.516234
C9	C11	1.523901
C10	H20	1.089423
C10	H21	1.087592
C11	H23	1.094186
C11	H22	1.094028
C11	C14	1.519315
C13	H25	1.089301
C13	H26	1.090810
C13	H24	1.092158
C14	H28	1.092067
C14	H27	1.090526
C14	H29	1.090144
C15	H31	1.091197
C15	C16	1.508214
C15	H30	1.088753
C16	H32	1.090936
C16	H34	1.090258
C16	H33	1.090212

Solvation input


CPCM Dielectric	-0.03133374Eh
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	-1772.21197738	Eh
Nuclear Repulsion	1713.31719034	Eh
Electronic Energy	-3485.52916772	Eh
One Electron Energy	-5846.85836791	Eh
Two Electron Energy	2361.32920019	Eh
Potential Energy	-3539.43916056	Eh
Kinetic Energy	1767.22718318	Eh
Virial Ratio	2.00282069
Dispersion correction	-0.017969085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.86459	-13.89601	-0.03142
y	9.58269	-8.54662	1.03608
z	-3.17522	1.68076	-1.49446
μ [Debye]			4.62290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21197738	Eh
Final Single Point Energy	-1772.22994647
CPCM Dielectric	-0.03133374	Eh
Nuclear Repulsion	1713.31719034	Eh
Dispersion correction	-0.017969085	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License