edifenphos_CONF58_gas

Title:	edifenphos_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398361
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_CONF58_gas
S	-1.170790	2.136834	0.209182
S	-0.807029	-0.952267	-1.189978
P	-1.657898	0.113638	0.407799
O	-3.182500	0.228190	-0.063542
O	-1.398847	-0.487100	1.732489
C	0.599737	1.983655	0.218512
C	0.766171	-1.445103	-0.526627
C	-4.186223	-0.654466	0.468183
C	1.277037	1.469779	1.319254
C	0.863687	-2.273846	0.585489
C	1.303338	2.441598	-0.888497
C	1.909325	-1.051619	-1.210537
C	-4.150517	-2.025138	-0.168574
C	2.660050	1.399903	1.295535
C	2.113237	-2.684069	1.020553
C	2.689313	2.395356	-0.889635
C	3.152982	-1.485104	-0.779687
C	3.367682	1.868197	0.198073
C	3.258354	-2.296288	0.338872
H	-4.077193	-0.726898	1.551592
H	-5.131329	-0.155857	0.258905
H	0.726175	1.114772	2.178946
H	-0.026242	-2.584737	1.111775
H	0.766871	2.831922	-1.742915
H	1.825524	-0.398404	-2.067916
H	-4.997032	-2.610653	0.191667
H	-4.221998	-1.963193	-1.253880
H	-3.240506	-2.567783	0.083726
H	3.186002	0.978307	2.141127
H	2.189969	-3.320903	1.891752
H	3.236703	2.763230	-1.747470
H	4.040673	-1.175365	-1.314814
H	4.448490	1.820434	0.191035
H	4.230345	-2.628697	0.678488

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	1.777165
S1	P3	2.090465
S2	C7	1.777043
S2	P3	2.100720
P3	O5	1.477429
P3	O4	1.599905
O4	C8	1.438497
C6	C9	1.390840
C6	C11	1.389329
C7	C10	1.390369
C7	C12	1.389015
C8	H21	1.088868
C8	H20	1.091288
C8	C13	1.511779
C9	C14	1.384980
C9	H22	1.080995
C10	C15	1.385258
C10	H23	1.079631
C11	C16	1.386747
C11	H24	1.081748
C12	C17	1.385721
C12	H25	1.081116
C13	H28	1.089146
C13	H27	1.089420
C13	H26	1.090499
C14	H29	1.081385
C14	C18	1.387251
C15	C19	1.387932
C15	H30	1.081866
C16	H31	1.082057
C16	C18	1.386070
C17	C19	1.385748
C17	H32	1.081801
C18	H33	1.081886
C19	H34	1.081943

Total SCF energy

	Value	Units
Total Energy	-1830.88083882	Eh
Nuclear Repulsion	1938.36767093	Eh
Electronic Energy	-3769.24850976	Eh
One Electron Energy	-6371.13259155	Eh
Two Electron Energy	2601.88408180	Eh
Potential Energy	-3656.66635816	Eh
Kinetic Energy	1825.78551934	Eh
Virial Ratio	2.00279075
Dispersion correction	-0.020671899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.13499	-3.59016	0.54483
y	-8.24516	7.95122	-0.29394
z	0.78231	-1.14243	-0.36012
μ [Debye]			1.82040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.88083882	Eh
Final Single Point Energy	-1830.90151072
Nuclear Repulsion	1938.36767093	Eh
Dispersion correction	-0.020671899	Eh

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