Isofenphos_CONF149_water

Title:	Isofenphos_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382891
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H24NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Isofenphos_CONF149_water
S	2.285982	2.145780	0.766558
P	1.374133	0.687164	-0.105236
O	0.003050	1.098812	-0.914967
O	2.071566	0.103866	-1.423278
O	-1.157054	-1.309122	-1.170473
O	-3.380073	-1.214836	-1.334028
N	1.033631	-0.575130	0.879302
C	1.031193	-0.575681	2.342448
C	-0.345690	-0.251892	2.901311
C	1.533484	-1.924930	2.830251
C	-1.146829	1.426599	-0.246016
C	-2.257037	0.577001	-0.278922
C	3.502592	0.000186	-1.536863
C	-1.093597	-2.638676	-1.750138
C	-1.216510	2.653960	0.399776
C	-3.421507	0.988325	0.373778
C	-2.325115	-0.731385	-0.987100
C	-2.375622	3.028985	1.057581
C	-3.480778	2.190091	1.054041
C	-1.409015	-3.672538	-0.687845
C	0.305729	-2.794266	-2.303106
C	4.102723	-1.042425	-0.625709
H	1.734431	0.194742	2.661304
H	0.529694	-1.349221	0.461010
H	-1.085802	-0.980649	2.564261
H	-0.677211	0.739206	2.588219
H	-0.331285	-0.270601	3.991930
H	0.876494	-2.732973	2.499771
H	2.537902	-2.130075	2.458825
H	1.564401	-1.948037	3.919642
H	3.677142	-0.255730	-2.580497
H	3.948589	0.979821	-1.353281
H	-1.815499	-2.699905	-2.566810
H	-0.361441	3.315357	0.378406
H	-4.291268	0.346200	0.358010
H	-2.413840	3.983128	1.565937
H	-4.389119	2.476998	1.565433
H	-2.419732	-3.571749	-0.294456
H	-1.322154	-4.670609	-1.117666
H	-0.704233	-3.603385	0.143352
H	0.384259	-3.760003	-2.801678
H	1.057283	-2.767676	-1.512089
H	0.538864	-2.022989	-3.036920
H	5.163508	-1.138867	-0.859353
H	3.638837	-2.018508	-0.769785
H	4.022338	-0.768709	0.426398

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	P2	1.928485
P2	O3	1.644684
P2	O4	1.601213
P2	N7	1.636656
O3	C11	1.370095
O4	C13	1.439266
O5	C17	1.315968
O5	C14	1.451810
O6	C17	1.211206
N7	C8	1.463148
N7	H24	1.013971
C8	H23	1.090763
C8	C10	1.520106
C8	C9	1.520846
C9	H26	1.090967
C9	H25	1.091996
C9	H27	1.090875
C10	H30	1.090075
C10	H29	1.090366
C10	H28	1.092605
C11	C15	1.388639
C11	C12	1.398378
C12	C16	1.396852
C12	C17	1.489303
C13	C22	1.509105
C13	H32	1.091925
C13	H31	1.088638
C14	H33	1.091716
C14	C20	1.515528
C14	C21	1.512645
C15	C18	1.384519
C15	H34	1.081224
C16	H35	1.081230
C16	C19	1.382213
C18	H36	1.081793
C18	C19	1.387489
C19	H37	1.081166
C20	H38	1.089248
C20	H40	1.091965
C20	H39	1.090154
C21	H43	1.089818
C21	H41	1.089674
C21	H42	1.091443
C22	H46	1.090097
C22	H45	1.090269
C22	H44	1.090484

Solvation input


CPCM Dielectric	-0.03316337Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1681.49747963	Eh
Nuclear Repulsion	2415.34913135	Eh
Electronic Energy	-4096.84661098	Eh
One Electron Energy	-7111.35129049	Eh
Two Electron Energy	3014.50467951	Eh
Potential Energy	-3357.35157122	Eh
Kinetic Energy	1675.85409159	Eh
Virial Ratio	2.00336747
Dispersion correction	-0.028899872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.07662	-7.43261	0.64400
y	-24.00448	22.09498	-1.90950
z	8.44228	-7.62956	0.81272
μ [Debye]			5.52305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.49747963	Eh
Final Single Point Energy	-1681.5263795
CPCM Dielectric	-0.03316337	Eh
Nuclear Repulsion	2415.34913135	Eh
Dispersion correction	-0.028899872	Eh

Report data

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