isocarbophos_CONF75_water

Title:	isocarbophos_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389633
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_CONF75_water
S	-1.033473	-0.972262	1.989306
P	-1.534049	-0.998064	0.131995
O	1.794426	-0.579276	-0.255069
O	-0.720760	0.050592	-0.821738
O	-3.024547	-0.508972	-0.214068
O	3.252926	1.097547	-0.095923
N	-1.405258	-2.454745	-0.611076
C	2.857250	-1.568187	-0.228940
C	0.951965	1.628788	-0.105156
C	-0.377175	1.310412	-0.403016
C	2.111461	0.693653	-0.158539
C	2.247999	-2.840736	0.315840
C	3.427843	-1.749583	-1.620074
C	1.243236	2.946827	0.257757
C	-1.367229	2.282245	-0.343504
C	0.257847	3.911680	0.338692
C	-1.052316	3.577022	0.029549
C	-4.141211	-1.164983	0.392414
H	3.635996	-1.223453	0.453827
H	1.747780	-2.671104	1.269189
H	1.533164	-3.276697	-0.382516
H	3.037737	-3.573539	0.477475
H	3.883283	-0.837237	-2.003961
H	2.657153	-2.075194	-2.320356
H	4.201088	-2.517973	-1.594829
H	2.263879	3.215664	0.491209
H	-2.384774	2.027017	-0.605530
H	0.513051	4.920523	0.631869
H	-1.834233	4.323257	0.074264
H	-1.629710	-2.517511	-1.596393
H	-0.630100	-3.043294	-0.342644
H	-4.246087	-2.183857	0.020827
H	-5.026059	-0.593786	0.124829
H	-4.046386	-1.186419	1.478738

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	1.923758
P2	N7	1.640323
P2	O5	1.606411
P2	O4	1.634235
O3	C11	1.315362
O3	C8	1.451972
O4	C10	1.371322
O5	C18	1.430073
O6	C11	1.212433
N7	H31	1.009612
N7	H30	1.012506
C8	H19	1.091539
C8	C12	1.512400
C8	C13	1.514508
C9	C14	1.397774
C9	C11	1.490556
C9	C10	1.398820
C10	C15	1.388599
C12	H22	1.089409
C12	H20	1.089894
C12	H21	1.090299
C13	H25	1.090398
C13	H24	1.091046
C13	H23	1.089573
C14	H26	1.080965
C14	C16	1.381479
C15	H27	1.081294
C15	C17	1.383758
C16	H28	1.081132
C16	C17	1.387117
C17	H29	1.081786
C18	H33	1.086657
C18	H34	1.090665
C18	H32	1.089578

Solvation input


CPCM Dielectric	-0.03582167Eh
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	-1524.23229059	Eh
Nuclear Repulsion	1738.87744563	Eh
Electronic Energy	-3263.10973623	Eh
One Electron Energy	-5552.05740061	Eh
Two Electron Energy	2288.94766438	Eh
Potential Energy	-3043.63854387	Eh
Kinetic Energy	1519.40625328	Eh
Virial Ratio	2.00317627
Dispersion correction	-0.017755176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.94927	-6.51024	-1.56097
y	-9.69190	8.34802	-1.34388
z	-4.51829	3.04528	-1.47301
μ [Debye]			6.43652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.23229059	Eh
Final Single Point Energy	-1524.25004577
CPCM Dielectric	-0.03582167	Eh
Nuclear Repulsion	1738.87744563	Eh
Dispersion correction	-0.017755176	Eh

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