isocarbophos_CONF55_water

Title:	isocarbophos_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389637
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_CONF55_water
S	-3.892687	0.338422	0.656577
P	-2.233133	-0.605214	0.393724
O	2.878387	-0.234558	-0.641190
O	-1.119722	0.165611	-0.522141
O	-2.332832	-1.949896	-0.474125
O	1.088851	-1.388124	0.037352
N	-1.444520	-0.980572	1.775287
C	3.673259	-1.434281	-0.828248
C	1.037093	0.999683	0.054322
C	-0.340330	1.196626	-0.071925
C	1.646567	-0.335533	-0.178041
C	4.716308	-1.089893	-1.867183
C	4.282245	-1.856422	0.493134
C	1.835636	2.085464	0.415647
C	-0.904437	2.441792	0.157698
C	1.274755	3.324838	0.670596
C	-0.095084	3.501053	0.537449
C	-2.964236	-1.950934	-1.758190
H	3.026992	-2.225457	-1.213388
H	5.377305	-0.291260	-1.526139
H	5.329325	-1.968969	-2.065511
H	4.258753	-0.786637	-2.809100
H	4.924407	-1.072662	0.897945
H	4.894928	-2.745272	0.340692
H	3.525239	-2.104155	1.236879
H	2.904077	1.957425	0.520869
H	-1.968736	2.581603	0.024804
H	1.906506	4.152025	0.963315
H	-0.539473	4.470183	0.720796
H	-0.587090	-1.515286	1.729680
H	-2.004307	-1.157001	2.595966
H	-2.365195	-1.411551	-2.492394
H	-3.959666	-1.507600	-1.708598
H	-3.052300	-2.989609	-2.066660

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	1.927086
P2	O4	1.634828
P2	O5	1.603518
P2	N7	1.634479
O3	C11	1.319880
O3	C8	1.451257
O4	C10	1.368626
O5	C18	1.430907
O6	C11	1.210533
N7	H30	1.011526
N7	H31	1.008961
C8	C12	1.511933
C8	H19	1.091766
C8	C13	1.514964
C9	C10	1.397147
C9	C14	1.395402
C9	C11	1.486019
C10	C15	1.386139
C12	H22	1.090197
C12	H21	1.089908
C12	H20	1.091349
C13	H24	1.090263
C13	H23	1.091111
C13	H25	1.089764
C14	C16	1.384064
C14	H26	1.081218
C15	C17	1.386109
C15	H27	1.081638
C16	H28	1.081218
C16	C17	1.387530
C17	H29	1.081809
C18	H32	1.090339
C18	H33	1.090819
C18	H34	1.087085

Solvation input


CPCM Dielectric	-0.02962151Eh
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	-1524.23338756	Eh
Nuclear Repulsion	1690.39511405	Eh
Electronic Energy	-3214.62850161	Eh
One Electron Energy	-5455.18309910	Eh
Two Electron Energy	2240.55459749	Eh
Potential Energy	-3043.63598216	Eh
Kinetic Energy	1519.40259460	Eh
Virial Ratio	2.00317940
Dispersion correction	-0.015958339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.12487	-20.62781	2.49706
y	-5.72320	5.59863	-0.12457
z	-4.89154	4.80637	-0.08517
μ [Debye]			6.35860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.23338756	Eh
Final Single Point Energy	-1524.2493459
CPCM Dielectric	-0.02962151	Eh
Nuclear Repulsion	1690.39511405	Eh
Dispersion correction	-0.015958339	Eh

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