edifenphos_CONF244_gas

Title:	edifenphos_CONF244_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398373
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_CONF244_gas
S	-0.440612	0.939853	-1.293581
S	-1.040112	-2.285913	-0.610572
P	-1.383468	-0.346319	0.086134
O	-2.931764	-0.289469	-0.313050
O	-0.998469	-0.061054	1.480043
C	0.570997	1.912440	-0.207167
C	0.707964	-2.283197	-0.288686
C	-3.717550	0.866813	0.014431
C	1.711034	1.370335	0.371881
C	1.591901	-2.127076	-1.349623
C	0.238597	3.243436	0.005918
C	1.183669	-2.449531	1.006691
C	-4.291224	0.782892	1.410566
C	2.508887	2.164782	1.178322
C	2.958311	-2.144756	-1.113091
C	1.050295	4.036135	0.803063
C	2.551027	-2.457552	1.235940
C	2.182493	3.496320	1.393693
C	3.437922	-2.307419	0.178786
H	-3.119845	1.774988	-0.111332
H	-4.509747	0.896084	-0.733310
H	1.969735	0.334634	0.197756
H	1.208395	-1.983057	-2.350367
H	-0.652474	3.655606	-0.449000
H	0.487833	-2.559998	1.826207
H	-4.884536	-0.122069	1.537552
H	-3.507183	0.792392	2.165277
H	-4.944266	1.638383	1.586546
H	3.390801	1.740274	1.639020
H	3.646888	-2.022313	-1.938359
H	0.791578	5.073669	0.967553
H	2.923080	-2.580896	2.244177
H	2.811069	4.113219	2.022079
H	4.504283	-2.317092	0.362066

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	1.774704
S1	P3	2.108751
S2	C7	1.777467
S2	P3	2.089334
P3	O4	1.599938
P3	O5	1.473968
O4	C8	1.435859
C6	C11	1.388325
C6	C9	1.388834
C7	C10	1.389714
C7	C12	1.389951
C8	H20	1.094463
C8	H21	1.089747
C8	C13	1.511733
C9	C14	1.384941
C9	H22	1.081629
C10	H23	1.081345
C10	C15	1.386844
C11	H24	1.082055
C11	C16	1.386602
C12	C17	1.386466
C12	H25	1.080739
C13	H27	1.088301
C13	H26	1.089541
C13	H28	1.090549
C14	C18	1.387772
C14	H29	1.081768
C15	C19	1.387599
C15	H30	1.081757
C16	H31	1.081882
C16	C18	1.386404
C17	H32	1.081748
C17	C19	1.388055
C18	H33	1.081915
C19	H34	1.082040

Total SCF energy

	Value	Units
Total Energy	-1830.88219610	Eh
Nuclear Repulsion	1904.69916539	Eh
Electronic Energy	-3735.58136149	Eh
One Electron Energy	-6303.80465314	Eh
Two Electron Energy	2568.22329165	Eh
Potential Energy	-3656.65864038	Eh
Kinetic Energy	1825.77644428	Eh
Virial Ratio	2.00279648
Dispersion correction	-0.018421463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.36048	-0.96059	0.39990
y	8.32765	-7.75888	0.56878
z	7.34477	-7.43527	-0.09050
μ [Debye]			1.78219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.8821961	Eh
Final Single Point Energy	-1830.90061756
Nuclear Repulsion	1904.69916539	Eh
Dispersion correction	-0.018421463	Eh

Report data

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