edifenphos_CONF84_gas

Title:	edifenphos_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398356
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_CONF84_gas
S	-1.372355	2.240453	-0.116472
S	-0.473040	-0.715646	-1.297873
P	-1.407811	0.202847	0.353659
O	-2.978159	-0.014755	0.132761
O	-0.846038	-0.205518	1.654718
C	0.393806	2.426141	-0.035189
C	0.702775	-1.769959	-0.490132
C	-3.664884	-1.073699	0.817469
C	1.132143	2.470365	-1.211981
C	1.807010	-1.234793	0.161891
C	1.026906	2.536516	1.197099
C	0.541566	-3.146271	-0.586699
C	-3.217395	-2.452997	0.384904
C	2.507829	2.632743	-1.154189
C	2.741584	-2.086125	0.727000
C	2.403849	2.692981	1.246820
C	1.490064	-3.991538	-0.029872
C	3.143996	2.742720	0.073843
C	2.587667	-3.462292	0.630618
H	-3.541617	-0.950709	1.895173
H	-4.715945	-0.917081	0.579262
H	0.630487	2.366770	-2.164202
H	1.933597	-0.162421	0.227189
H	0.445281	2.490313	2.107015
H	-0.321125	-3.552418	-1.098232
H	-2.196197	-2.665069	0.702732
H	-3.865137	-3.199612	0.845726
H	-3.278806	-2.572137	-0.696207
H	3.082514	2.665844	-2.070105
H	3.597270	-1.671224	1.242722
H	2.898790	2.776082	2.205178
H	1.365900	-5.063378	-0.109162
H	4.218143	2.865992	0.116884
H	3.324727	-4.121406	1.069799

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	1.777755
S1	P3	2.091439
S2	C7	1.773855
S2	P3	2.108313
P3	O4	1.600668
P3	O5	1.474824
O4	C8	1.435890
C6	C9	1.389941
C6	C11	1.389796
C7	C10	1.389558
C7	C12	1.389082
C8	H21	1.089037
C8	H20	1.091681
C8	C13	1.513216
C9	C14	1.386441
C9	H22	1.081256
C10	H23	1.081790
C10	C15	1.384754
C11	C16	1.386696
C11	H24	1.080911
C12	H25	1.082062
C12	C17	1.387149
C13	H26	1.090337
C13	H28	1.089388
C13	H27	1.090578
C14	H29	1.081786
C14	C18	1.387395
C15	C19	1.388098
C15	H30	1.081809
C16	H31	1.081814
C16	C18	1.387864
C17	C19	1.386031
C17	H32	1.081917
C18	H33	1.082054
C19	H34	1.081928

Total SCF energy

	Value	Units
Total Energy	-1830.88091878	Eh
Nuclear Repulsion	1911.25601808	Eh
Electronic Energy	-3742.13693686	Eh
One Electron Energy	-6316.93937403	Eh
Two Electron Energy	2574.80243716	Eh
Potential Energy	-3656.65609211	Eh
Kinetic Energy	1825.77517333	Eh
Virial Ratio	2.00279648
Dispersion correction	-0.018967903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.48571	-4.05496	0.43075
y	-11.01193	10.49650	-0.51543
z	3.46193	-3.62627	-0.16434
μ [Debye]			1.75774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.88091878	Eh
Final Single Point Energy	-1830.89988669
Nuclear Repulsion	1911.25601808	Eh
Dispersion correction	-0.018967903	Eh

Report data

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