isocarbophos_CONF77_gas

Title:	isocarbophos_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389679
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_gas
S	-1.056363	-2.598373	1.129644
P	-1.410086	-0.934438	0.258488
O	1.721604	-0.463546	-0.382795
O	-0.579188	0.304985	0.910625
O	-2.895448	-0.330757	0.407017
O	3.203644	1.198077	-0.146531
N	-1.195817	-0.953781	-1.386800
C	2.738127	-1.482472	-0.253650
C	0.909049	1.740882	-0.301684
C	-0.350112	1.473937	0.239765
C	2.072217	0.807241	-0.249000
C	2.929223	-1.817915	1.212871
C	2.262450	-2.668732	-1.067491
C	1.133451	2.988263	-0.881577
C	-1.358290	2.427766	0.178760
C	0.125051	3.929753	-0.969478
C	-1.122739	3.646443	-0.434377
C	-4.010738	-1.150630	0.080461
H	3.671186	-1.099550	-0.672917
H	3.663798	-2.617491	1.314861
H	3.297966	-0.960548	1.774802
H	1.992223	-2.154588	1.657245
H	2.122361	-2.403605	-2.116831
H	1.330568	-3.074702	-0.670060
H	3.010293	-3.460671	-1.031106
H	2.117874	3.210329	-1.270507
H	-2.315502	2.216267	0.634152
H	0.316044	4.885284	-1.437934
H	-1.915663	4.381086	-0.479908
H	-0.396741	-1.473186	-1.714534
H	-1.332796	-0.095241	-1.901773
H	-3.965765	-2.103058	0.611304
H	-4.058941	-1.344522	-0.992273
H	-4.902974	-0.610808	0.388626

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	1.911207
P2	O5	1.610215
P2	N7	1.659294
P2	O4	1.628448
O3	C11	1.325040
O3	C8	1.445063
O4	C10	1.367106
O5	C18	1.422217
O6	C11	1.201407
N7	H30	1.007826
N7	H31	1.010471
C8	H19	1.092251
C8	C12	1.516484
C8	C13	1.515196
C9	C11	1.492455
C9	C14	1.393769
C9	C10	1.396393
C10	C15	1.389221
C12	H20	1.090561
C12	H22	1.090315
C12	H21	1.089411
C13	H25	1.089844
C13	H23	1.091344
C13	H24	1.091406
C14	H26	1.081512
C14	C16	1.382389
C15	H27	1.080911
C15	C17	1.384411
C16	H28	1.081189
C16	C17	1.386931
C17	H29	1.081897
C18	H33	1.091181
C18	H32	1.091300
C18	H34	1.087409

Total SCF energy

	Value	Units
Total Energy	-1524.21795925	Eh
Nuclear Repulsion	1751.07330254	Eh
Electronic Energy	-3275.29126178	Eh
One Electron Energy	-5574.92259637	Eh
Two Electron Energy	2299.63133459	Eh
Potential Energy	-3043.67976415	Eh
Kinetic Energy	1519.46180490	Eh
Virial Ratio	2.00313016
Dispersion correction	-0.018949788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.99360	-4.88029	-0.88669
y	-5.26833	5.84308	0.57475
z	-5.90328	4.51163	-1.39166
μ [Debye]			4.44144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.21795925	Eh
Final Single Point Energy	-1524.23690904
Nuclear Repulsion	1751.07330254	Eh
Dispersion correction	-0.018949788	Eh

Report data

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