EPN_CONF4_gas

Title:	EPN_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384374
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_CONF4_gas
S	0.884124	0.861691	-2.041720
P	1.219117	0.227054	-0.263356
O	0.159788	-0.867731	0.329039
O	1.128275	1.326860	0.907608
O	-5.902269	-0.275653	-0.930228
O	-5.849364	0.584462	1.028454
N	-5.327137	0.059396	0.075972
C	2.759620	-0.652268	0.010775
C	-1.184721	-0.625908	0.261902
C	3.155889	-0.988599	1.304419
C	3.566680	-0.980788	-1.071842
C	1.483672	2.697028	0.689055
C	4.352330	-1.654830	1.505333
C	4.763747	-1.648769	-0.864073
C	-1.886540	-0.982878	-0.880489
C	-1.830304	-0.046022	1.344429
C	5.155627	-1.985992	0.421855
C	-3.889826	-0.184187	0.144054
C	-3.249932	-0.764574	-0.939715
C	-3.194475	0.172480	1.288999
C	2.976986	2.893290	0.550786
H	2.537777	-0.730034	2.154120
H	3.256072	-0.707846	-2.072316
H	0.961053	3.070903	-0.194213
H	1.099452	3.228885	1.559029
H	4.660858	-1.915908	2.508775
H	5.390969	-1.902381	-1.708019
H	-1.364982	-1.426382	-1.716514
H	-1.266480	0.226713	2.225445
H	6.091653	-2.504394	0.583072
H	-3.804497	-1.035911	-1.825497
H	-3.707392	0.621579	2.126430
H	3.361836	2.419582	-0.352730
H	3.199284	3.958564	0.482256
H	3.516275	2.490590	1.407754

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	1.917697
P2	O4	1.609031
P2	C8	1.794855
P2	O3	1.634523
O3	C9	1.367732
O4	C12	1.432282
O5	N7	1.206430
O6	N7	1.206498
N7	C18	1.459394
C8	C11	1.389723
C8	C10	1.394153
C9	C16	1.387411
C9	C15	1.387456
C10	H22	1.082086
C10	C13	1.384089
C11	C14	1.386483
C11	H23	1.082554
C12	C21	1.512489
C12	H24	1.092280
C12	H25	1.089657
C13	H26	1.081780
C13	C17	1.388841
C14	C17	1.385965
C14	H27	1.081652
C15	C19	1.382028
C15	H28	1.080581
C16	C20	1.382671
C16	H29	1.080958
C17	H30	1.082070
C18	C19	1.385954
C18	C20	1.386226
C19	H31	1.079711
C20	H32	1.079845
C21	H34	1.090377
C21	H35	1.089676
C21	H33	1.090344

Total SCF energy

	Value	Units
Total Energy	-1637.20123881	Eh
Nuclear Repulsion	1951.18188381	Eh
Electronic Energy	-3588.38312261	Eh
One Electron Energy	-6123.89282166	Eh
Two Electron Energy	2535.50969905	Eh
Potential Energy	-3269.34972766	Eh
Kinetic Energy	1632.14848885	Eh
Virial Ratio	2.00309577
Dispersion correction	-0.017200033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.99794	-18.24683	2.75111
y	5.35099	-5.46585	-0.11486
z	5.20046	-4.27555	0.92491
μ [Debye]			7.38314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20123881	Eh
Final Single Point Energy	-1637.21843884
Nuclear Repulsion	1951.18188381	Eh
Dispersion correction	-0.017200033	Eh

Report data

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