edifenphos_CONF301_water

Title:	edifenphos_CONF301_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398248
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_CONF301_water
S	-1.455017	1.879375	0.883100
S	0.017619	-1.016456	1.787368
P	-1.647091	-0.201872	0.798317
O	-1.410306	-0.660452	-0.704522
O	-2.951554	-0.555638	1.415070
C	0.161316	2.105868	0.180339
C	0.928201	-1.806062	0.481183
C	-2.516531	-0.982187	-1.587775
C	0.340230	2.053077	-1.198079
C	0.614475	-3.109991	0.115989
C	1.231975	2.391782	1.020926
C	1.993552	-1.138930	-0.110882
C	-3.300020	0.235656	-2.007655
C	1.601345	2.271321	-1.732486
C	1.369048	-3.744512	-0.859420
C	2.487023	2.625205	0.475841
C	2.743303	-1.782756	-1.084800
C	2.673652	2.560024	-0.898458
C	2.432373	-3.082726	-1.459820
H	-2.043217	-1.457591	-2.444076
H	-3.157222	-1.720304	-1.104565
H	-0.497578	1.852525	-1.852371
H	-0.211534	-3.625256	0.587872
H	1.088157	2.435000	2.092261
H	2.236853	-0.126785	0.184294
H	-3.850501	0.679107	-1.178071
H	-2.656320	0.996149	-2.449426
H	-4.028021	-0.064758	-2.762008
H	1.743010	2.223697	-2.803924
H	1.126977	-4.758954	-1.146797
H	3.319244	2.854484	1.127837
H	3.572915	-1.265779	-1.548351
H	3.653827	2.738840	-1.320248
H	3.021036	-3.582395	-2.217667

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	2.091810
S1	C6	1.776993
S2	C7	1.777289
S2	P3	2.100721
P3	O5	1.485651
P3	O4	1.588990
O4	C8	1.451683
C6	C9	1.390983
C6	C11	1.390915
C7	C12	1.389453
C7	C10	1.389972
C8	H20	1.087790
C8	H21	1.090318
C8	C13	1.507745
C9	H22	1.081777
C9	C14	1.386951
C10	H23	1.081879
C10	C15	1.386874
C11	C16	1.388074
C11	H24	1.081809
C12	C17	1.387499
C12	H25	1.082017
C13	H27	1.089890
C13	H28	1.090542
C13	H26	1.089903
C14	H29	1.081812
C14	C18	1.388810
C15	C19	1.388921
C15	H30	1.081793
C16	H31	1.081785
C16	C18	1.388444
C17	C19	1.388251
C17	H32	1.081851
C18	H33	1.081954
C19	H34	1.081908

Solvation input


CPCM Dielectric	-0.03237108Eh
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	-1830.89234022	Eh
Nuclear Repulsion	1932.22192178	Eh
Electronic Energy	-3763.11426200	Eh
One Electron Energy	-6359.39848336	Eh
Two Electron Energy	2596.28422136	Eh
Potential Energy	-3656.62693913	Eh
Kinetic Energy	1825.73459891	Eh
Virial Ratio	2.00282502
Dispersion correction	-0.020123704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.99694	-2.73581	2.26112
y	-1.75785	1.65142	-0.10643
z	-16.60265	13.92787	-2.67478
μ [Debye]			8.90662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89234022	Eh
Final Single Point Energy	-1830.91246392
CPCM Dielectric	-0.03237108	Eh
Nuclear Repulsion	1932.22192178	Eh
Dispersion correction	-0.020123704	Eh

Report data

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