EPN_CONF39_gas

Title:	EPN_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384375
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
EPN_CONF39_gas
S	1.262338	0.871193	-2.209443
P	1.452240	0.166317	-0.433988
O	0.323511	-0.923702	0.044404
O	1.384572	1.237746	0.758603
O	-5.720262	0.466738	-0.489485
O	-5.515945	0.482348	1.641162
N	-5.077698	0.349090	0.524543
C	2.924116	-0.797731	-0.089140
C	-0.995787	-0.590049	0.141638
C	3.847105	-1.021424	-1.103018
C	3.149473	-1.311991	1.187227
C	1.118260	2.633934	0.568627
C	4.992243	-1.759739	-0.844472
C	4.294487	-2.046646	1.439011
C	-1.778712	-0.463169	-0.998711
C	-1.543775	-0.408999	1.404365
C	5.215230	-2.271719	0.423636
C	-3.660927	0.024680	0.391368
C	-3.120493	-0.152236	-0.872718
C	-2.886135	-0.106438	1.533425
C	-0.362441	2.934027	0.574781
H	3.664952	-0.618778	-2.091065
H	2.437473	-1.142740	1.984142
H	1.623860	3.134038	1.394434
H	1.574561	2.973050	-0.363674
H	5.708367	-1.934453	-1.635966
H	4.470108	-2.446377	2.428699
H	-1.340269	-0.612497	-1.974945
H	-0.919151	-0.513712	2.280796
H	6.108458	-2.848463	0.624316
H	-3.737229	-0.052172	-1.753644
H	-3.322440	0.030719	2.511719
H	-0.840444	2.585626	1.489612
H	-0.512892	4.012065	0.506797
H	-0.865084	2.475236	-0.276728

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	1.919675
P2	O3	1.640436
P2	C8	1.792966
P2	O4	1.604622
O3	C9	1.364304
O4	C12	1.433999
O5	N7	1.206226
O6	N7	1.206920
N7	C18	1.459526
C8	C10	1.389207
C8	C11	1.394404
C9	C16	1.388362
C9	C15	1.389052
C10	H22	1.082377
C10	C13	1.386830
C11	C14	1.383535
C11	H23	1.081972
C12	H24	1.089813
C12	H25	1.091969
C12	C21	1.510817
C13	H26	1.081583
C13	C17	1.385621
C14	H27	1.081716
C14	C17	1.389033
C15	H28	1.080539
C15	C19	1.383087
C16	H29	1.081319
C16	C20	1.382075
C17	H30	1.082018
C18	C20	1.386286
C18	C19	1.386103
C19	H31	1.080003
C20	H32	1.079923
C21	H33	1.089397
C21	H35	1.090049
C21	H34	1.090607

Total SCF energy

	Value	Units
Total Energy	-1637.20076355	Eh
Nuclear Repulsion	1964.74906359	Eh
Electronic Energy	-3601.94982714	Eh
One Electron Energy	-6150.87603843	Eh
Two Electron Energy	2548.92621129	Eh
Potential Energy	-3269.34412621	Eh
Kinetic Energy	1632.14336266	Eh
Virial Ratio	2.00309863
Dispersion correction	-0.018064170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.28046	-9.09464	2.18582
y	4.60878	-4.87073	-0.26196
z	5.11568	-4.32796	0.78772
μ [Debye]			5.94311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20076355	Eh
Final Single Point Energy	-1637.21882772
Nuclear Repulsion	1964.74906359	Eh
Dispersion correction	-0.018064170	Eh

Report data

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