isocarbophos_CONF33_gas

Title:	isocarbophos_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389704
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_CONF33_gas
S	-3.878097	-0.103336	-0.059535
P	-2.090721	-0.689618	0.303968
O	2.657908	-0.224401	-0.333199
O	-1.151776	0.301634	1.184967
O	-1.131232	-0.854414	-0.973920
O	1.184123	-1.077635	1.111221
N	-2.000139	-2.115420	1.127620
C	3.432313	-1.435516	-0.340120
C	0.899193	1.159035	0.295026
C	-0.438183	1.335172	0.659737
C	1.564094	-0.166978	0.422868
C	4.174416	-1.452500	-1.661568
C	4.368628	-1.469939	0.853753
C	1.597786	2.263602	-0.192938
C	-1.060916	2.565416	0.519566
C	0.987803	3.498908	-0.316026
C	-0.345478	3.647056	0.035554
C	-1.598496	-1.552194	-2.117532
H	2.750708	-2.288425	-0.292259
H	4.861510	-0.609392	-1.744259
H	4.758420	-2.368805	-1.746571
H	3.485286	-1.416154	-2.504856
H	4.972523	-2.377444	0.823784
H	3.822036	-1.468576	1.795246
H	5.048514	-0.616748	0.843140
H	2.633792	2.153984	-0.478838
H	-2.102551	2.660757	0.795208
H	1.551191	4.342897	-0.689643
H	-0.832979	4.607322	-0.067698
H	-2.807830	-2.380661	1.665097
H	-1.113449	-2.362051	1.544839
H	-1.793190	-2.601404	-1.887381
H	-0.812534	-1.492138	-2.866752
H	-2.509740	-1.098889	-2.510368

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	1.915874
P2	O4	1.624918
P2	O5	1.606479
P2	N7	1.649096
O3	C11	1.330926
O3	C8	1.437550
O4	C10	1.361353
O5	C18	1.418831
O6	C11	1.203123
N7	H31	1.010504
N7	H30	1.005783
C8	H19	1.092854
C8	C12	1.515662
C8	C13	1.517631
C9	C10	1.397359
C9	C14	1.395066
C9	C11	1.488875
C10	C15	1.385981
C12	H21	1.089909
C12	H22	1.089659
C12	H20	1.090764
C13	H23	1.090483
C13	H24	1.088657
C13	H25	1.091005
C14	C16	1.383189
C14	H26	1.080307
C15	H27	1.081699
C15	C17	1.384220
C16	H28	1.081348
C16	C17	1.386793
C17	H29	1.081864
C18	H33	1.087508
C18	H34	1.090950
C18	H32	1.091658

Total SCF energy

	Value	Units
Total Energy	-1524.22120560	Eh
Nuclear Repulsion	1717.32007388	Eh
Electronic Energy	-3241.54127948	Eh
One Electron Energy	-5508.03511654	Eh
Two Electron Energy	2266.49383706	Eh
Potential Energy	-3043.68797372	Eh
Kinetic Energy	1519.46676812	Eh
Virial Ratio	2.00312902
Dispersion correction	-0.016442719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.88955	-21.34189	1.54767
y	-6.74539	6.36784	-0.37754
z	-7.58860	7.12236	-0.46624
μ [Debye]			4.21908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.2212056	Eh
Final Single Point Energy	-1524.23764832
Nuclear Repulsion	1717.32007388	Eh
Dispersion correction	-0.016442719	Eh

Report data

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