Fosthiazate_CONF474_water

Title:	Fosthiazate_CONF474_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383221
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_CONF474_water
S	1.610673	0.673610	0.968110
S	-3.370009	-0.403968	0.467426
P	0.778989	-0.605495	-0.417965
O	1.090730	-1.984465	0.301234
O	1.225826	-0.437220	-1.823749
O	-1.183702	-0.926978	1.850067
N	-0.922101	-0.433750	-0.375607
C	-1.676680	0.103225	-1.508591
C	1.674667	2.232744	-0.036529
C	-3.106802	-0.375101	-1.328920
C	1.416628	3.383172	0.932249
C	-1.640989	-0.634895	0.770849
C	3.007447	2.321146	-0.754145
C	1.407265	4.737508	0.237304
C	1.014687	-3.249965	-0.400750
C	-0.382268	-3.614377	-0.840031
H	-1.272106	-0.263456	-2.447700
H	-1.626336	1.192987	-1.505838
H	0.857110	2.194999	-0.760068
H	-3.813893	0.302839	-1.799946
H	-3.253751	-1.377698	-1.727255
H	0.454991	3.222273	1.423191
H	2.176920	3.379743	1.718932
H	3.034538	3.201655	-1.397462
H	3.180204	1.451072	-1.384871
H	3.831457	2.396310	-0.043230
H	2.387449	5.005850	-0.155696
H	0.697778	4.752702	-0.592075
H	1.112295	5.519155	0.937601
H	1.700295	-3.227161	-1.249191
H	1.392871	-3.976639	0.315713
H	-0.361708	-4.633900	-1.226355
H	-1.088172	-3.588313	-0.009627
H	-0.752544	-2.971671	-1.639087

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	1.855881
S1	P3	2.061313
S2	C10	1.815756
S2	C12	1.770566
P3	N7	1.710262
P3	O5	1.484658
P3	O4	1.586187
O4	C15	1.449156
O6	C12	1.207947
N7	C8	1.463347
N7	C12	1.368072
C8	C10	1.518659
C8	H18	1.090928
C8	H17	1.086306
C9	H19	1.092398
C9	C13	1.516275
C9	C11	1.525975
C10	H20	1.086943
C10	H21	1.088791
C11	C14	1.522256
C11	H23	1.094041
C11	H22	1.091631
C13	H24	1.090819
C13	H26	1.090891
C13	H25	1.088434
C14	H29	1.090135
C14	H27	1.089595
C14	H28	1.091546
C15	H30	1.091069
C15	H31	1.088300
C15	C16	1.509055
C16	H32	1.090457
C16	H34	1.090260
C16	H33	1.090207

Solvation input


CPCM Dielectric	-0.04096865Eh
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	-1772.20372800	Eh
Nuclear Repulsion	1692.09865756	Eh
Electronic Energy	-3464.30238556	Eh
One Electron Energy	-5804.33387239	Eh
Two Electron Energy	2340.03148683	Eh
Potential Energy	-3539.44010415	Eh
Kinetic Energy	1767.23637616	Eh
Virial Ratio	2.00281080
Dispersion correction	-0.017326085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.36205	-8.43633	-1.07428
y	12.18179	-11.58534	0.59645
z	-9.71871	7.66686	-2.05184
μ [Debye]			6.07904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.203728	Eh
Final Single Point Energy	-1772.22105408
CPCM Dielectric	-0.04096865	Eh
Nuclear Repulsion	1692.09865756	Eh
Dispersion correction	-0.017326085	Eh

Report data

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