isocarbophos_CONF77_water

Title:	isocarbophos_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389632
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_CONF77_water
S	-1.090491	-2.572505	1.223060
P	-1.436956	-0.942141	0.264173
O	1.743224	-0.448386	-0.346249
O	-0.586551	0.294278	0.913578
O	-2.911096	-0.325256	0.419247
O	3.206637	1.216906	-0.055396
N	-1.215473	-1.034584	-1.361006
C	2.767327	-1.473815	-0.256315
C	0.913002	1.744149	-0.279941
C	-0.354391	1.473030	0.239812
C	2.073477	0.815489	-0.200525
C	2.992544	-1.831010	1.198039
C	2.272024	-2.642237	-1.078678
C	1.138818	2.987428	-0.870619
C	-1.363189	2.422667	0.169297
C	0.126591	3.923833	-0.974507
C	-1.124330	3.640784	-0.446001
C	-4.049234	-1.111478	0.054476
H	3.688431	-1.086810	-0.696044
H	3.742648	-2.619327	1.264515
H	3.356186	-0.982319	1.777358
H	2.073395	-2.198600	1.656177
H	2.108551	-2.358610	-2.118751
H	1.345360	-3.053102	-0.674490
H	3.023124	-3.431761	-1.066487
H	2.117892	3.214917	-1.270211
H	-2.327478	2.220896	0.614004
H	0.316964	4.874166	-1.453460
H	-1.919462	4.371925	-0.502233
H	-0.411910	-1.554535	-1.685084
H	-1.408305	-0.218021	-1.928082
H	-4.029099	-2.083880	0.548210
H	-4.099576	-1.255746	-1.024433
H	-4.928654	-0.564634	0.383955

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	1.922912
P2	O5	1.605517
P2	N7	1.642805
P2	O4	1.635129
O3	C11	1.314413
O3	C8	1.452026
O4	C10	1.377431
O5	C18	1.430581
O6	C11	1.210888
N7	H30	1.010490
N7	H31	1.012687
C8	H19	1.091589
C8	C12	1.514416
C8	C13	1.512222
C9	C11	1.488428
C9	C14	1.394861
C9	C10	1.396400
C10	C15	1.387248
C12	H20	1.090192
C12	H22	1.090801
C12	H21	1.090010
C13	H25	1.089793
C13	H23	1.090376
C13	H24	1.091276
C14	H26	1.081670
C14	C16	1.382841
C15	H27	1.080893
C15	C17	1.385444
C16	H28	1.081097
C16	C17	1.387169
C17	H29	1.081649
C18	H33	1.089675
C18	H32	1.090754
C18	H34	1.086726

Solvation input


CPCM Dielectric	-0.03568415Eh
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	-1524.23223965	Eh
Nuclear Repulsion	1745.13538724	Eh
Electronic Energy	-3269.36762689	Eh
One Electron Energy	-5563.63144655	Eh
Two Electron Energy	2294.26381965	Eh
Potential Energy	-3043.63500672	Eh
Kinetic Energy	1519.40276707	Eh
Virial Ratio	2.00317853
Dispersion correction	-0.018811309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.09937	-5.53171	-1.43234
y	-5.30834	6.09217	0.78382
z	-6.43210	3.91953	-2.51258
μ [Debye]			7.61650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.23223965	Eh
Final Single Point Energy	-1524.25105096
CPCM Dielectric	-0.03568415	Eh
Nuclear Repulsion	1745.13538724	Eh
Dispersion correction	-0.018811309	Eh

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