isocarbophos_CONF54_water

Title:	isocarbophos_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389638
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_CONF54_water
S	-3.896133	0.333265	0.653694
P	-2.232144	-0.602681	0.391704
O	2.876329	-0.233306	-0.642145
O	-1.124506	0.174387	-0.526263
O	-2.324745	-1.949425	-0.473575
O	1.080201	-1.385302	0.021359
N	-1.440791	-0.971985	1.773293
C	3.667501	-1.435027	-0.832435
C	1.034696	1.002370	0.051510
C	-0.342659	1.201835	-0.072254
C	1.642014	-0.333098	-0.185384
C	4.720141	-1.087169	-1.860359
C	4.264314	-1.870836	0.489958
C	1.834963	2.085177	0.417947
C	-0.904825	2.446418	0.165039
C	1.276022	3.323948	0.679918
C	-0.093758	3.502578	0.549704
C	-2.953937	-1.956367	-1.758546
H	3.020805	-2.219939	-1.228974
H	4.271714	-0.772891	-2.802902
H	5.382811	-0.295685	-1.507107
H	5.329594	-1.967618	-2.061951
H	4.874447	-2.760773	0.334391
H	3.500727	-2.121848	1.225781
H	4.906381	-1.093227	0.906260
H	2.903487	1.955503	0.520221
H	-1.969316	2.587782	0.035082
H	1.909243	4.148749	0.976116
H	-0.536649	4.471167	0.739324
H	-1.998923	-1.146091	2.595892
H	-0.582156	-1.505020	1.728381
H	-3.032053	-2.995691	-2.066714
H	-2.358735	-1.411983	-2.492058
H	-3.953228	-1.522221	-1.710566

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	1.927043
P2	O4	1.635041
P2	O5	1.603434
P2	N7	1.634446
O3	C11	1.319895
O3	C8	1.451309
O4	C10	1.368597
O5	C18	1.430762
O6	C11	1.210582
N7	H31	1.011631
N7	H30	1.009204
C8	C12	1.511848
C8	H19	1.091579
C8	C13	1.514872
C9	C10	1.397215
C9	C14	1.395412
C9	C11	1.486078
C10	C15	1.386119
C12	H20	1.090066
C12	H22	1.089616
C12	H21	1.091039
C13	H23	1.090161
C13	H25	1.090978
C13	H24	1.089728
C14	C16	1.384051
C14	H26	1.081212
C15	C17	1.386099
C15	H27	1.081672
C16	H28	1.081202
C16	C17	1.387502
C17	H29	1.081791
C18	H33	1.090256
C18	H34	1.090581
C18	H32	1.086860

Solvation input


CPCM Dielectric	-0.02969290Eh
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	-1524.23338191	Eh
Nuclear Repulsion	1690.83311007	Eh
Electronic Energy	-3215.06649198	Eh
One Electron Energy	-5456.06066286	Eh
Two Electron Energy	2240.99417088	Eh
Potential Energy	-3043.63813484	Eh
Kinetic Energy	1519.40475293	Eh
Virial Ratio	2.00317797
Dispersion correction	-0.015972792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.13898	-20.62891	2.51007
y	-5.76724	5.64346	-0.12378
z	-4.83926	4.76933	-0.06993
μ [Debye]			6.39032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.23338191	Eh
Final Single Point Energy	-1524.2493547
CPCM Dielectric	-0.0296929	Eh
Nuclear Repulsion	1690.83311007	Eh
Dispersion correction	-0.015972792	Eh

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