edifenphos_CONF303_water

Title:	edifenphos_CONF303_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398247
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
edifenphos_CONF303_water
S	-0.125584	0.585006	2.003588
S	-1.174521	-2.192534	0.371403
P	-1.658785	-0.203747	0.802840
O	-1.507462	0.644174	-0.533183
O	-2.993221	-0.207169	1.455466
C	0.686842	1.729692	0.910214
C	0.467211	-2.024899	-0.287630
C	-2.655574	0.983385	-1.351838
C	0.187850	3.019837	0.771042
C	0.656849	-1.647587	-1.612904
C	1.843552	1.340939	0.246394
C	1.554794	-2.337042	0.521316
C	-3.190990	-0.199267	-2.117952
C	0.843009	3.917817	-0.058199
C	1.944384	-1.572396	-2.123621
C	2.492866	2.246779	-0.580431
C	2.838604	-2.271270	-0.002258
C	1.991907	3.531982	-0.737112
C	3.034253	-1.885836	-1.321733
H	-3.425398	1.432423	-0.723855
H	-2.285064	1.751063	-2.027935
H	-0.706732	3.319834	1.300370
H	-0.191553	-1.424322	-2.246086
H	2.233314	0.339573	0.368912
H	1.401367	-2.630509	1.551086
H	-3.976525	0.149338	-2.788990
H	-2.417393	-0.669489	-2.724775
H	-3.629320	-0.951985	-1.462802
H	0.454553	4.920944	-0.172804
H	2.094738	-1.275199	-3.152930
H	3.390184	1.943134	-1.103335
H	3.685317	-2.517287	0.624546
H	2.498286	4.234838	-1.385406
H	4.036267	-1.832209	-1.726498

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	2.101103
S1	C6	1.779272
S2	C7	1.776995
S2	P3	2.091871
P3	O5	1.485480
P3	O4	1.589599
O4	C8	1.450318
C6	C11	1.389159
C6	C9	1.390265
C7	C10	1.390927
C7	C12	1.390922
C8	H21	1.087986
C8	H20	1.090242
C8	C13	1.507404
C9	H22	1.081880
C9	C14	1.386810
C10	C15	1.387167
C10	H23	1.081921
C11	H24	1.081508
C11	C16	1.387730
C12	C17	1.388029
C12	H25	1.081707
C13	H26	1.090359
C13	H27	1.089860
C13	H28	1.089926
C14	C18	1.389157
C14	H29	1.081802
C15	C19	1.388914
C15	H30	1.081855
C16	C18	1.388256
C16	H31	1.082039
C17	H32	1.081818
C17	C19	1.388471
C18	H33	1.081994
C19	H34	1.082009

Solvation input


CPCM Dielectric	-0.03239085Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1830.89197877	Eh
Nuclear Repulsion	1936.11733553	Eh
Electronic Energy	-3767.00931430	Eh
One Electron Energy	-6367.16699959	Eh
Two Electron Energy	2600.15768530	Eh
Potential Energy	-3656.62617844	Eh
Kinetic Energy	1825.73419967	Eh
Virial Ratio	2.00282504
Dispersion correction	-0.020329933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.81776	-2.58978	2.22797
y	6.01106	-5.01206	0.99900
z	-15.76852	13.23475	-2.53377
μ [Debye]			8.94405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89197877	Eh
Final Single Point Energy	-1830.9123087
CPCM Dielectric	-0.03239085	Eh
Nuclear Repulsion	1936.11733553	Eh
Dispersion correction	-0.020329933	Eh

Report data

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