EPN_CONF68_gas

Title:	EPN_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384368
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_CONF68_gas
S	0.968310	1.949181	-1.625605
P	1.346325	1.082636	0.040958
O	0.090117	0.857249	1.060396
O	2.235206	1.869974	1.112501
O	-5.611853	-0.744040	-0.821442
O	-4.875014	-2.659315	-0.214320
N	-4.754269	-1.470949	-0.384310
C	2.096129	-0.550792	-0.087354
C	-1.076247	0.277721	0.657009
C	2.520095	-1.203222	1.071958
C	2.246046	-1.166972	-1.323386
C	3.401735	2.595085	0.699063
C	3.086284	-2.463206	0.985787
C	2.815320	-2.429529	-1.403734
C	-2.077009	1.065749	0.105756
C	-1.265651	-1.084113	0.849011
C	3.234033	-3.076778	-0.251993
C	-3.474033	-0.866343	-0.030942
C	-3.287411	0.492163	-0.234498
C	-2.473564	-1.662000	0.504427
C	3.120120	4.078060	0.668280
H	2.412985	-0.729234	2.039564
H	1.918048	-0.653264	-2.217983
H	4.178211	2.353712	1.425391
H	3.748430	2.250903	-0.279322
H	3.416973	-2.967491	1.884041
H	2.931322	-2.905843	-2.367854
H	-1.908095	2.122574	-0.044290
H	-0.474626	-1.685946	1.275443
H	3.678862	-4.061021	-0.316144
H	-4.076054	1.098517	-0.654225
H	-2.632393	-2.719355	0.655368
H	4.032753	4.620818	0.420529
H	2.368783	4.315958	-0.082941
H	2.769941	4.431987	1.637295

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	1.916045
P2	C8	1.801876
P2	O3	1.633436
P2	O4	1.599442
O3	C9	1.363444
O4	C12	1.434401
O5	N7	1.206205
O6	N7	1.206520
N7	C18	1.459254
C8	C10	1.396215
C8	C11	1.389218
C9	C15	1.387945
C9	C16	1.388283
C10	H22	1.082774
C10	C13	1.384036
C11	C14	1.387292
C11	H23	1.082489
C12	H24	1.090288
C12	H25	1.093570
C12	C21	1.509791
C13	C17	1.389388
C13	H26	1.081905
C14	C17	1.385915
C14	H27	1.081600
C15	H28	1.080706
C15	C19	1.381972
C16	C20	1.382659
C16	H29	1.081558
C17	H30	1.081999
C18	C20	1.385867
C18	C19	1.386291
C19	H31	1.079719
C20	H32	1.079819
C21	H34	1.088777
C21	H33	1.090351
C21	H35	1.089440

Total SCF energy

	Value	Units
Total Energy	-1637.19972325	Eh
Nuclear Repulsion	1959.86321810	Eh
Electronic Energy	-3597.06294135	Eh
One Electron Energy	-6141.13475258	Eh
Two Electron Energy	2544.07181123	Eh
Potential Energy	-3269.34740024	Eh
Kinetic Energy	1632.14767699	Eh
Virial Ratio	2.00309534
Dispersion correction	-0.017326108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.42965	-16.87181	2.55784
y	4.16341	-4.29275	-0.12934
z	3.49895	-2.72090	0.77805
μ [Debye]			6.80359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.19972325	Eh
Final Single Point Energy	-1637.21704936
Nuclear Repulsion	1959.8632181	Eh
Dispersion correction	-0.017326108	Eh

Report data

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