Fosthiazate_CONF450_water

Title:	Fosthiazate_CONF450_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383223
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_CONF450_water
S	0.903732	1.286221	0.682942
S	-3.576064	-0.793210	0.588361
P	0.444904	-0.238924	-0.626598
O	1.103049	-1.521440	0.045833
O	0.797549	0.010649	-2.047378
O	-1.220568	-1.005649	1.753654
N	-1.238794	-0.467796	-0.478015
C	-2.164983	0.051024	-1.488100
C	2.457501	1.954556	-0.074758
C	-3.496207	-0.627246	-1.217298
C	2.698917	3.322366	0.554829
C	-1.815989	-0.781843	0.726805
C	3.619559	1.007037	0.147400
C	1.650490	4.370604	0.221815
C	0.911679	-2.837805	-0.534110
C	2.070347	-3.707209	-0.125322
H	-1.814913	-0.190971	-2.487376
H	-2.251465	1.134813	-1.395776
H	2.262651	2.079640	-1.140706
H	-4.327791	-0.024529	-1.573592
H	-3.548980	-1.614888	-1.671748
H	2.807814	3.217540	1.638078
H	3.671776	3.657864	0.185313
H	4.530067	1.449548	-0.260980
H	3.472901	0.048829	-0.349857
H	3.781400	0.819513	1.208988
H	1.532969	4.478775	-0.857568
H	0.672821	4.128393	0.639329
H	1.942359	5.341646	0.621735
H	-0.032545	-3.239521	-0.163438
H	0.848841	-2.764466	-1.621276
H	1.923679	-4.707401	-0.532645
H	3.014297	-3.322791	-0.510801
H	2.142840	-3.795761	0.958495

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	P3	2.061913
S1	C9	1.853370
S2	C12	1.765548
S2	C10	1.815028
P3	O4	1.590649
P3	N7	1.705667
P3	O5	1.485012
O4	C15	1.451128
O6	C12	1.207905
N7	C8	1.465357
N7	C12	1.372360
C8	H18	1.091147
C8	H17	1.086123
C8	C10	1.518401
C9	H19	1.090806
C9	C11	1.524981
C9	C13	1.515759
C10	H21	1.088461
C10	H20	1.087081
C11	C14	1.519507
C11	H22	1.093744
C11	H23	1.093415
C13	H26	1.090104
C13	H25	1.089466
C13	H24	1.091611
C14	H29	1.089975
C14	H27	1.091137
C14	H28	1.090331
C15	H30	1.091024
C15	H31	1.091447
C15	C16	1.505152
C16	H34	1.089842
C16	H33	1.089685
C16	H32	1.089866

Solvation input


CPCM Dielectric	-0.03880644Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1772.20606393	Eh
Nuclear Repulsion	1674.45354812	Eh
Electronic Energy	-3446.65961205	Eh
One Electron Energy	-5769.43969296	Eh
Two Electron Energy	2322.78008090	Eh
Potential Energy	-3539.44477365	Eh
Kinetic Energy	1767.23870972	Eh
Virial Ratio	2.00281080
Dispersion correction	-0.015739887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.26532	-18.68831	-0.42300
y	6.36321	-6.32760	0.03562
z	-5.31985	3.68328	-1.63657
μ [Debye]			4.29747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20606393	Eh
Final Single Point Energy	-1772.22180382
CPCM Dielectric	-0.03880644	Eh
Nuclear Repulsion	1674.45354812	Eh
Dispersion correction	-0.015739887	Eh

Report data

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