edifenphos_CONF223_water

Title:	edifenphos_CONF223_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398267
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_CONF223_water
S	0.567825	1.012181	-1.220696
S	-0.701743	-1.991493	-1.141330
P	-0.617429	-0.222253	-0.033443
O	-2.076786	0.380857	-0.242079
O	-0.160130	-0.387424	1.370316
C	0.403006	2.489615	-0.238486
C	0.719833	-2.817813	-0.459744
C	-3.066756	0.340334	0.816640
C	1.257941	2.710842	0.835478
C	1.987968	-2.571734	-0.974365
C	-0.574626	3.420371	-0.572690
C	0.534982	-3.745915	0.558468
C	-2.978638	1.573928	1.678006
C	1.130830	3.875989	1.577877
C	3.078515	-3.253041	-0.453004
C	-0.693110	4.582626	0.175655
C	1.629787	-4.431966	1.063616
C	0.157034	4.810261	1.249674
C	2.900662	-4.183486	0.562336
H	-4.025126	0.284915	0.303840
H	-2.954016	-0.570397	1.406849
H	2.020529	1.985313	1.084709
H	2.127260	-1.856726	-1.774680
H	-1.236730	3.241861	-1.409427
H	-0.455555	-3.937209	0.949086
H	-3.125664	2.480722	1.091577
H	-3.763393	1.534944	2.434184
H	-2.021000	1.641760	2.194122
H	1.795041	4.053539	2.413080
H	4.067857	-3.058587	-0.845325
H	-1.452358	5.309330	-0.081128
H	1.487767	-5.159940	1.851129
H	0.061765	5.717785	1.831077
H	3.752701	-4.717942	0.961095

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	1.781772
S1	P3	2.082840
S2	P3	2.089194
S2	C7	1.779956
P3	O4	1.592794
P3	O5	1.485578
O4	C8	1.450024
C6	C9	1.390415
C6	C11	1.390598
C7	C10	1.390524
C7	C12	1.390072
C8	H21	1.091095
C8	H20	1.088351
C8	C13	1.507140
C9	C14	1.387401
C9	H22	1.081688
C10	H23	1.082194
C10	C15	1.387548
C11	C16	1.387406
C11	H24	1.081839
C12	C17	1.387241
C12	H25	1.081822
C13	H27	1.090489
C13	H26	1.089858
C13	H28	1.089976
C14	C18	1.388834
C14	H29	1.081788
C15	C19	1.388623
C15	H30	1.081908
C16	C18	1.388553
C16	H31	1.081894
C17	C19	1.388577
C17	H32	1.081801
C18	H33	1.081991
C19	H34	1.081953

Solvation input


CPCM Dielectric	-0.03080744Eh
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	-1830.89575547	Eh
Nuclear Repulsion	1867.31235695	Eh
Electronic Energy	-3698.20811242	Eh
One Electron Energy	-6230.71895818	Eh
Two Electron Energy	2532.51084576	Eh
Potential Energy	-3656.63550995	Eh
Kinetic Energy	1825.73975448	Eh
Virial Ratio	2.00282406
Dispersion correction	-0.017305694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.60246	3.18916	-0.41330
y	6.65123	-6.06714	0.58409
z	10.75388	-10.53578	0.21810
μ [Debye]			1.90133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89575547	Eh
Final Single Point Energy	-1830.91306117
CPCM Dielectric	-0.03080744	Eh
Nuclear Repulsion	1867.31235695	Eh
Dispersion correction	-0.017305694	Eh

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