EPN_CONF17_gas

Title:	EPN_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384383
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_CONF17_gas
S	1.071572	1.920923	-1.651254
P	1.546012	0.986803	-0.047134
O	0.324023	0.816342	1.046000
O	2.636631	1.657459	0.906466
O	-4.853615	-2.420867	-0.123449
O	-5.496671	-0.470364	-0.724524
N	-4.672925	-1.240467	-0.296055
C	2.165104	-0.688565	-0.223675
C	-0.889011	0.310415	0.682953
C	2.641283	-1.378476	0.891864
C	2.131442	-1.309667	-1.465390
C	2.803341	3.079886	0.990332
C	3.082145	-2.682992	0.755292
C	2.571813	-2.618932	-1.594440
C	-1.147978	-1.040232	0.875289
C	-1.860426	1.152379	0.157677
C	3.045809	-3.303846	-0.487245
C	-3.358433	-0.703756	0.039447
C	-2.391351	-1.552540	0.554156
C	-3.105288	0.644302	-0.161650
C	1.685823	3.756261	1.751410
H	2.672903	-0.901282	1.862741
H	1.761959	-0.766373	-2.325655
H	3.758719	3.216805	1.494921
H	2.890075	3.492629	-0.017519
H	3.457608	-3.216666	1.618146
H	2.544911	-3.101991	-2.561734
H	-0.379719	-1.684943	1.280140
H	-1.640676	2.198942	0.002595
H	3.390710	-4.324260	-0.589756
H	-2.602050	-2.600933	0.703849
H	-3.868399	1.292449	-0.565983
H	1.537441	3.304416	2.731256
H	1.935268	4.807568	1.898394
H	0.744415	3.716341	1.204483

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	1.915953
P2	O4	1.596428
P2	C8	1.794798
P2	O3	1.648410
O3	C9	1.363531
O4	C12	1.434616
O5	N7	1.206560
O6	N7	1.206317
N7	C18	1.458941
C8	C10	1.395403
C8	C11	1.388797
C9	C16	1.388692
C9	C15	1.388634
C10	H22	1.082274
C10	C13	1.383753
C11	C14	1.387356
C11	H23	1.082470
C12	H24	1.089084
C12	C21	1.511810
C12	H25	1.092540
C13	C17	1.389488
C13	H26	1.081803
C14	C17	1.385518
C14	H27	1.081539
C15	C19	1.382593
C15	H28	1.081563
C16	H29	1.080571
C16	C20	1.381953
C17	H30	1.081994
C18	C19	1.385860
C18	C20	1.386284
C19	H31	1.079782
C20	H32	1.079777
C21	H34	1.090446
C21	H35	1.089482
C21	H33	1.089164

Total SCF energy

	Value	Units
Total Energy	-1637.20113942	Eh
Nuclear Repulsion	1973.20290268	Eh
Electronic Energy	-3610.40404210	Eh
One Electron Energy	-6167.86317174	Eh
Two Electron Energy	2557.45912964	Eh
Potential Energy	-3269.35071393	Eh
Kinetic Energy	1632.14957451	Eh
Virial Ratio	2.00309504
Dispersion correction	-0.017701932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.52244	-11.36995	2.15248
y	4.24245	-4.20559	0.03686
z	6.45683	-5.48263	0.97419
μ [Debye]			6.00617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20113942	Eh
Final Single Point Energy	-1637.21884135
Nuclear Repulsion	1973.20290268	Eh
Dispersion correction	-0.017701932	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License