isocarbophos_CONF33_water

Title:	isocarbophos_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389641
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H16NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
isocarbophos_CONF33_water
S	-3.530396	0.051763	-0.692521
P	-1.964460	-0.688581	0.144174
O	2.438551	-0.248481	-0.345142
O	-1.185292	0.311502	1.175908
O	-0.723002	-1.022612	-0.815370
O	1.396556	-0.766629	1.569589
N	-2.236495	-2.044854	1.019113
C	3.215659	-1.474614	-0.348640
C	0.886820	1.278656	0.455746
C	-0.473719	1.402623	0.738193
C	1.584891	-0.022590	0.635419
C	3.604313	-1.714426	-1.790273
C	4.417614	-1.338341	0.562368
C	1.587045	2.403840	0.026773
C	-1.124268	2.615687	0.587637
C	0.947232	3.625729	-0.104502
C	-0.407797	3.729186	0.174232
C	-0.900569	-1.796589	-2.003722
H	2.574874	-2.289547	-0.005162
H	4.236428	-0.912299	-2.174242
H	4.164525	-2.646056	-1.863201
H	2.726754	-1.804800	-2.431648
H	5.004827	-2.255919	0.520704
H	4.134011	-1.177538	1.601864
H	5.060097	-0.515436	0.245799
H	2.643883	2.329544	-0.191823
H	-2.181906	2.686883	0.802472
H	1.506538	4.493991	-0.424754
H	-0.914918	4.678473	0.065580
H	-3.144171	-2.160591	1.444487
H	-1.476142	-2.439765	1.558551
H	-1.152980	-2.829525	-1.763213
H	0.047522	-1.774247	-2.536076
H	-1.678538	-1.371942	-2.639161

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	1.923622
P2	O4	1.634547
P2	O5	1.604219
P2	N7	1.636764
O3	C11	1.319569
O3	C8	1.451658
O4	C10	1.374218
O5	C18	1.429248
O6	C11	1.209023
N7	H31	1.012465
N7	H30	1.009066
C8	H19	1.092107
C8	C12	1.512239
C8	C13	1.514332
C9	C10	1.395066
C9	C14	1.392972
C9	C11	1.487557
C10	C15	1.384704
C12	H20	1.091059
C12	H21	1.089537
C12	H22	1.090706
C13	H23	1.090185
C13	H24	1.089422
C13	H25	1.090950
C14	C16	1.385499
C14	H26	1.081763
C15	H27	1.081583
C15	C17	1.387125
C16	H28	1.081325
C16	C17	1.387263
C17	H29	1.081722
C18	H33	1.087555
C18	H34	1.090570
C18	H32	1.090189

Solvation input


CPCM Dielectric	-0.03495111Eh
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	-1524.23374602	Eh
Nuclear Repulsion	1730.23218481	Eh
Electronic Energy	-3254.46593082	Eh
One Electron Energy	-5534.93544701	Eh
Two Electron Energy	2280.46951619	Eh
Potential Energy	-3043.63845860	Eh
Kinetic Energy	1519.40471258	Eh
Virial Ratio	2.00317824
Dispersion correction	-0.017330345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.73075	-20.01106	1.71969
y	-7.92695	7.05950	-0.86745
z	-7.44818	6.81172	-0.63646
μ [Debye]			5.15608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.23374602	Eh
Final Single Point Energy	-1524.25107636
CPCM Dielectric	-0.03495111	Eh
Nuclear Repulsion	1730.23218481	Eh
Dispersion correction	-0.017330345	Eh

Report data

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