edifenphos_CONF69_gas

Title:	edifenphos_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398359
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_CONF69_gas
S	-0.423793	0.870516	-1.167322
S	-0.444945	-1.049022	1.639142
P	-1.627223	0.091885	0.355065
O	-2.459631	-0.935290	-0.556986
O	-2.428904	1.029380	1.166368
C	0.744696	1.834415	-0.242121
C	0.675923	-1.874307	0.539000
C	-3.858608	-0.715375	-0.804810
C	2.095674	1.616538	-0.489302
C	0.237950	-2.857065	-0.340931
C	0.343035	2.824962	0.646754
C	2.028649	-1.568514	0.632132
C	-4.087279	0.372318	-1.829808
C	3.046878	2.392058	0.155420
C	1.155655	-3.512784	-1.145740
C	1.303514	3.579590	1.302311
C	2.942154	-2.241568	-0.164738
C	2.652715	3.369832	1.056725
C	2.506930	-3.208697	-1.058618
H	-4.232410	-1.673844	-1.163198
H	-4.371578	-0.481911	0.129531
H	2.397149	0.839264	-1.179125
H	-0.812539	-3.105404	-0.395951
H	-0.707865	2.999973	0.829870
H	2.359508	-0.802733	1.320914
H	-5.151875	0.443877	-2.054340
H	-3.761380	1.343942	-1.459692
H	-3.560350	0.160168	-2.759745
H	4.097414	2.226199	-0.044170
H	0.814359	-4.271739	-1.837036
H	0.992319	4.343486	2.002056
H	3.995510	-2.005973	-0.087362
H	3.395658	3.970654	1.564369
H	3.220149	-3.729991	-1.683371

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	C6	1.774955
S1	P3	2.090974
S2	P3	2.085259
S2	C7	1.774191
P3	O5	1.476415
P3	O4	1.606184
O4	C8	1.437677
C6	C9	1.390579
C6	C11	1.390185
C7	C10	1.389932
C7	C12	1.389982
C8	H20	1.089419
C8	H21	1.091163
C8	C13	1.511948
C9	H22	1.082080
C9	C14	1.386321
C10	H23	1.080845
C10	C15	1.385593
C11	H24	1.080995
C11	C16	1.386268
C12	C17	1.386541
C12	H25	1.081808
C13	H27	1.089610
C13	H26	1.090367
C13	H28	1.089699
C14	C18	1.386996
C14	H29	1.082114
C15	C19	1.387805
C15	H30	1.081844
C16	C18	1.387319
C16	H31	1.081676
C17	H32	1.082151
C17	C19	1.387004
C18	H33	1.081968
C19	H34	1.082010

Total SCF energy

	Value	Units
Total Energy	-1830.88184877	Eh
Nuclear Repulsion	1908.54188783	Eh
Electronic Energy	-3739.42373660	Eh
One Electron Energy	-6311.26863091	Eh
Two Electron Energy	2571.84489431	Eh
Potential Energy	-3656.65135348	Eh
Kinetic Energy	1825.76950470	Eh
Virial Ratio	2.00280010
Dispersion correction	-0.018539924	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.84996	-0.09070	0.75926
y	0.20598	-0.70512	-0.49914
z	-7.05912	6.23034	-0.82878
μ [Debye]			3.12599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.88184877	Eh
Final Single Point Energy	-1830.9003887
Nuclear Repulsion	1908.54188783	Eh
Dispersion correction	-0.018539924	Eh

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