EPN_CONF6_gas

Title:	EPN_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384369
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_CONF6_gas
S	1.203160	1.771340	-1.788466
P	1.504738	0.931917	-0.091984
O	0.166623	0.789295	0.855101
O	2.435067	1.688751	0.958491
O	-5.773040	-0.953607	0.565685
O	-5.064657	-1.881632	-1.228002
N	-4.907367	-1.216991	-0.233248
C	2.213336	-0.716393	-0.091356
C	-1.044899	0.289825	0.514687
C	2.286121	-1.448675	1.093139
C	2.707224	-1.252766	-1.274648
C	2.371609	3.116659	1.116535
C	2.850241	-2.712418	1.084744
C	3.272346	-2.518957	-1.275688
C	-1.273202	-0.493376	-0.611547
C	-2.088129	0.580376	1.389417
C	3.343838	-3.247012	-0.098117
C	-3.573147	-0.693650	0.024384
C	-2.543089	-0.985141	-0.853957
C	-3.353732	0.087801	1.149135
C	3.583629	3.765155	0.492120
H	1.902783	-1.039487	2.018696
H	2.645224	-0.677549	-2.189795
H	1.455426	3.516474	0.675187
H	2.330079	3.299000	2.190573
H	2.905729	-3.282151	2.002538
H	3.656754	-2.935434	-2.196906
H	-0.479756	-0.723110	-1.308130
H	-1.896801	1.193369	2.259569
H	3.784182	-4.235312	-0.099734
H	-2.723046	-1.593715	-1.727696
H	-4.161706	0.313296	1.829166
H	4.506379	3.372593	0.917971
H	3.598887	3.603432	-0.584827
H	3.559935	4.840261	0.672406

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	1.916672
P2	O3	1.645559
P2	C8	1.794168
P2	O4	1.594305
O3	C9	1.353934
O4	C12	1.438029
O5	N7	1.207085
O6	N7	1.206658
N7	C18	1.456160
C8	C10	1.394476
C8	C11	1.389893
C9	C16	1.392085
C9	C15	1.390658
C10	H22	1.082145
C10	C13	1.383961
C11	C14	1.386580
C11	H23	1.082688
C12	H25	1.090198
C12	C21	1.509779
C12	H24	1.092717
C13	C17	1.388736
C13	H26	1.081675
C14	C17	1.386308
C14	H27	1.081603
C15	C19	1.383188
C15	H28	1.080538
C16	C20	1.379172
C16	H29	1.081449
C17	H30	1.081962
C18	C20	1.387038
C18	C19	1.384727
C19	H31	1.079892
C20	H32	1.079867
C21	H33	1.089459
C21	H34	1.089129
C21	H35	1.090375

Total SCF energy

	Value	Units
Total Energy	-1637.20111597	Eh
Nuclear Repulsion	1947.66569501	Eh
Electronic Energy	-3584.86681099	Eh
One Electron Energy	-6116.67028998	Eh
Two Electron Energy	2531.80347900	Eh
Potential Energy	-3269.34338422	Eh
Kinetic Energy	1632.14226825	Eh
Virial Ratio	2.00309951
Dispersion correction	-0.016702834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.83283	-15.50548	2.32734
y	4.64257	-4.58437	0.05820
z	4.65981	-3.61387	1.04594
μ [Debye]			6.48726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20111597	Eh
Final Single Point Energy	-1637.21781881
Nuclear Repulsion	1947.66569501	Eh
Dispersion correction	-0.016702834	Eh

Report data

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