Isofenphos_CONF66_water

Title:	Isofenphos_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382887
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_CONF66_water
S	2.655684	1.615975	-0.751928
P	1.496112	0.174879	-0.214490
O	0.635128	0.493589	1.152639
O	0.313047	-0.224998	-1.215337
O	-2.782719	-1.008962	-0.150481
O	-1.279058	-1.535530	1.421829
N	2.227353	-1.258956	0.110187
C	3.544212	-1.378502	0.744573
C	3.511282	-1.026628	2.224004
C	4.056279	-2.790508	0.516136
C	-0.465690	1.309301	1.127446
C	-1.729875	0.753101	0.932277
C	0.101317	0.372351	-2.509078
C	-3.069797	-2.400081	-0.448315
C	-0.305638	2.676985	1.277928
C	-2.836440	1.597697	0.891841
C	-1.886967	-0.715997	0.773040
C	-1.420198	3.501761	1.250293
C	-2.685411	2.964311	1.058909
C	-2.022496	-2.945606	-1.397757
C	-4.460950	-2.424017	-1.040110
C	-0.836202	1.550143	-2.428489
H	4.205771	-0.680352	0.228804
H	1.586447	-2.005711	0.366152
H	4.495764	-1.163529	2.673072
H	2.805438	-1.663708	2.760595
H	3.220480	0.012609	2.382214
H	4.114711	-3.026382	-0.546405
H	5.052398	-2.906739	0.942338
H	3.404065	-3.526047	0.992643
H	1.059034	0.661874	-2.943974
H	-0.319130	-0.421363	-3.125033
H	-3.062830	-2.967532	0.484352
H	0.684816	3.088329	1.418947
H	-3.824895	1.184964	0.740639
H	-1.296234	4.569308	1.373394
H	-3.553876	3.608048	1.037521
H	-2.273728	-3.974103	-1.657421
H	-1.990580	-2.365886	-2.321744
H	-1.025925	-2.954439	-0.957146
H	-4.512354	-1.855664	-1.969798
H	-5.198158	-2.022775	-0.344510
H	-4.741539	-3.453358	-1.261209
H	-1.801224	1.267739	-2.008562
H	-1.009436	1.933669	-3.434660
H	-0.416278	2.359995	-1.831113

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	1.926189
P2	O3	1.646788
P2	O4	1.600387
P2	N7	1.641954
O3	C11	1.370336
O4	C13	1.440632
O5	C17	1.319504
O5	C14	1.451320
O6	C17	1.209179
N7	C8	1.466579
N7	H24	1.016819
C8	C9	1.521057
C8	C10	1.519262
C8	H23	1.091371
C9	H25	1.090692
C9	H26	1.091795
C9	H27	1.090692
C10	H28	1.089974
C10	H29	1.089684
C10	H30	1.092456
C11	C15	1.385215
C11	C12	1.394852
C12	C16	1.392646
C12	C17	1.486029
C13	H32	1.089109
C13	H31	1.090954
C13	C22	1.507525
C14	C21	1.511986
C14	H33	1.091749
C14	C20	1.515215
C15	H34	1.081707
C15	C18	1.386818
C16	C19	1.385047
C16	H35	1.081783
C18	H36	1.081747
C18	C19	1.387892
C19	H37	1.081243
C20	H38	1.090114
C20	H39	1.091259
C20	H40	1.089665
C21	H42	1.090106
C21	H41	1.090865
C21	H43	1.089568
C22	H44	1.089660
C22	H45	1.090634
C22	H46	1.090438

Solvation input


CPCM Dielectric	-0.03164695Eh
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	-1681.49870848	Eh
Nuclear Repulsion	2390.20417288	Eh
Electronic Energy	-4071.70288137	Eh
One Electron Energy	-7062.34747613	Eh
Two Electron Energy	2990.64459476	Eh
Potential Energy	-3357.35542435	Eh
Kinetic Energy	1675.85671587	Eh
Virial Ratio	2.00336663
Dispersion correction	-0.027422912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.45910	2.70554	-1.75357
y	-15.49239	14.74514	-0.74724
z	-7.51371	6.54464	-0.96907
μ [Debye]			5.43521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.49870848	Eh
Final Single Point Energy	-1681.5261314
CPCM Dielectric	-0.03164695	Eh
Nuclear Repulsion	2390.20417288	Eh
Dispersion correction	-0.027422912	Eh

Report data

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