Phenthoate_CONF164_gas

Title:	Phenthoate_CONF164_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381585
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H17O4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phenthoate_CONF164_gas
S	1.201751	0.095566	1.330945
S	2.086229	1.135634	-1.800624
P	2.147966	1.500566	0.086036
O	-0.744170	-2.861547	-0.174657
O	3.590005	1.580455	0.772286
O	1.636378	2.933567	0.566915
O	-0.329265	-2.265877	1.944043
C	0.033400	-0.687133	0.161407
C	-1.199678	0.145759	-0.074817
C	-0.350022	-2.023061	0.770223
C	-2.028087	0.504496	0.986158
C	-1.510122	0.579244	-1.357308
C	-3.146177	1.290080	0.763433
C	-2.629553	1.369988	-1.578254
C	-3.448202	1.728913	-0.519732
C	-1.224464	-4.145889	0.241070
C	-1.575776	-4.928013	-1.001900
C	4.539338	0.552893	0.518976
C	0.354658	3.403861	0.165613
H	0.556239	-0.847166	-0.784172
H	-1.787811	0.181549	1.991776
H	-0.863461	0.314098	-2.183054
H	-3.782750	1.564530	1.594182
H	-2.857090	1.707739	-2.580750
H	-4.318940	2.348082	-0.691026
H	-0.454933	-4.656104	0.824657
H	-2.095598	-4.018266	0.887993
H	-1.947633	-5.912428	-0.718793
H	-2.352979	-4.430626	-1.581549
H	-0.706379	-5.071105	-1.643034
H	5.444580	0.827372	1.054222
H	4.757544	0.471282	-0.546620
H	4.185701	-0.412762	0.886451
H	0.289547	4.439259	0.489845
H	-0.444449	2.829496	0.637763
H	0.235101	3.355802	-0.917695

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	C8	1.829066
S1	P3	2.102177
S2	P3	1.922621
P3	O6	1.595763
P3	O5	1.598999
O4	C16	1.432845
O4	C10	1.323333
O5	C18	1.421718
O6	C19	1.423034
O7	C10	1.198851
C8	C10	1.517357
C8	H20	1.092287
C8	C9	1.506649
C9	C11	1.393062
C9	C12	1.388909
C11	C13	1.384512
C11	H21	1.083187
C12	H22	1.081818
C12	C14	1.388243
C13	C15	1.389354
C13	H23	1.081985
C14	C15	1.385454
C14	H24	1.082057
C15	H25	1.082080
C16	H26	1.092278
C16	H27	1.092553
C16	C17	1.510004
C17	H30	1.089669
C17	H29	1.089693
C17	H28	1.089725
C18	H31	1.086872
C18	H32	1.090765
C18	H33	1.092056
C19	H34	1.086929
C19	H36	1.090944
C19	H35	1.091509

Total SCF energy

	Value	Units
Total Energy	-1906.35196532	Eh
Nuclear Repulsion	2010.53897489	Eh
Electronic Energy	-3916.89094021	Eh
One Electron Energy	-6620.99725489	Eh
Two Electron Energy	2704.10631468	Eh
Potential Energy	-3807.36417081	Eh
Kinetic Energy	1901.01220549	Eh
Virial Ratio	2.00280890
Dispersion correction	-0.018722287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.75112	10.94542	-0.80570
y	-10.22803	9.70417	-0.52386
z	-4.17174	3.83866	-0.33307
μ [Debye]			2.58529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.35196532	Eh
Final Single Point Energy	-1906.37068761
Nuclear Repulsion	2010.53897489	Eh
Dispersion correction	-0.018722287	Eh

Report data

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