isocarbophos_CONF63_gas

Title:	isocarbophos_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389687
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_CONF63_gas
S	-3.826412	0.572863	0.179589
P	-2.221088	-0.438580	-0.106496
O	2.960797	-0.202493	-0.342400
O	-0.961810	0.333206	-0.807988
O	-2.275106	-1.584856	-1.221312
O	1.118680	-1.339166	0.201636
N	-1.662348	-1.145713	1.273766
C	3.726230	-1.414744	-0.502352
C	1.075702	1.048664	0.200610
C	-0.253617	1.294260	-0.152372
C	1.688947	-0.293427	0.014276
C	3.467363	-2.017421	-1.870849
C	5.176908	-1.026064	-0.303178
C	1.822343	2.082007	0.765129
C	-0.822975	2.539358	0.076264
C	1.250153	3.315461	1.017171
C	-0.074175	3.540171	0.671514
C	-3.312203	-2.551513	-1.144187
H	3.425864	-2.125523	0.271717
H	4.077367	-2.911871	-1.998577
H	2.425518	-2.306941	-1.994992
H	3.732112	-1.315738	-2.662895
H	5.810822	-1.907172	-0.401522
H	5.346692	-0.604108	0.687317
H	5.498977	-0.297547	-1.047727
H	2.857702	1.909698	1.025022
H	-1.847638	2.713084	-0.221979
H	1.837853	4.100548	1.472470
H	-0.528230	4.504666	0.855237
H	-0.715040	-1.501292	1.280648
H	-1.996960	-0.776888	2.146894
H	-3.194517	-3.208402	-2.002821
H	-4.296014	-2.080464	-1.181919
H	-3.235766	-3.142914	-0.229874

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	1.918835
P2	O4	1.635092
P2	N7	1.648439
P2	O5	1.599900
O3	C11	1.324043
O3	C8	1.442576
O4	C10	1.361982
O5	C18	1.419840
O6	C11	1.205769
N7	H30	1.011868
N7	H31	1.005161
C8	C13	1.514995
C8	H19	1.092982
C8	C12	1.517569
C9	C10	1.397141
C9	C14	1.394257
C9	C11	1.487279
C10	C15	1.388061
C12	H22	1.090774
C12	H21	1.088427
C12	H20	1.090165
C13	H24	1.089933
C13	H23	1.089894
C13	H25	1.090330
C14	C16	1.382872
C14	H26	1.081297
C15	H27	1.081233
C15	C17	1.384432
C16	H28	1.081226
C16	C17	1.387018
C17	H29	1.081744
C18	H34	1.091589
C18	H32	1.087477
C18	H33	1.091419

Total SCF energy

	Value	Units
Total Energy	-1524.22377550	Eh
Nuclear Repulsion	1691.78888776	Eh
Electronic Energy	-3216.01266326	Eh
One Electron Energy	-5456.75770928	Eh
Two Electron Energy	2240.74504602	Eh
Potential Energy	-3043.68909115	Eh
Kinetic Energy	1519.46531564	Eh
Virial Ratio	2.00313167
Dispersion correction	-0.015914623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.93407	-19.14776	1.78631
y	-8.72020	8.37170	-0.34850
z	-2.06625	2.55872	0.49247
μ [Debye]			4.79242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1524.2237755	Eh
Final Single Point Energy	-1524.23969013
Nuclear Repulsion	1691.78888776	Eh
Dispersion correction	-0.015914623	Eh

Report data

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