EPN_CONF1_water

Title:	EPN_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384327
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_CONF1_water
S	1.016547	1.430174	-1.874491
P	1.259859	0.457918	-0.233186
O	0.111945	-0.653894	0.113483
O	1.199197	1.311675	1.123633
O	-6.053847	-1.324196	0.019997
O	-5.949488	0.805702	0.073590
N	-5.429351	-0.287413	0.054905
C	2.713307	-0.584748	-0.117529
C	-1.237249	-0.485978	0.095168
C	3.576848	-0.699313	-1.201074
C	2.983092	-1.265582	1.070543
C	1.789980	2.622928	1.230604
C	4.706963	-1.497595	-1.101656
C	4.110741	-2.064397	1.160334
C	-1.985865	-1.659353	0.064952
C	-1.866188	0.755046	0.119364
C	4.971378	-2.182034	0.075442
C	-3.984593	-0.358753	0.072971
C	-3.363268	-1.600665	0.057548
C	-3.247069	0.815010	0.104644
C	3.298758	2.581039	1.237000
H	3.371227	-0.163847	-2.118912
H	2.324641	-1.177828	1.925293
H	1.416327	3.252286	0.420584
H	1.408856	3.021433	2.168880
H	5.378327	-1.584096	-1.945193
H	4.319333	-2.595589	2.079201
H	-1.483911	-2.617210	0.050247
H	-1.311151	1.680844	0.153697
H	5.851256	-2.807118	0.151085
H	-3.932652	-2.518123	0.036912
H	-3.728631	1.781638	0.122066
H	3.676406	3.587757	1.418582
H	3.679937	1.932962	2.026193
H	3.708483	2.246404	0.282987

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	1.923113
P2	O4	1.604225
P2	O3	1.635241
P2	C8	1.792495
O3	C9	1.359726
O4	C12	1.442169
O5	N7	1.210840
O6	N7	1.210699
N7	C18	1.446631
C8	C10	1.390287
C8	C11	1.395648
C9	C15	1.392174
C9	C16	1.391506
C10	H22	1.082326
C10	C13	1.387191
C11	C14	1.384832
C11	H23	1.082523
C12	H25	1.088312
C12	C21	1.509373
C12	H24	1.091714
C13	H26	1.081558
C13	C17	1.387059
C14	H27	1.081662
C14	C17	1.389793
C15	C19	1.378673
C15	H28	1.081510
C16	H29	1.079975
C16	C20	1.382261
C17	H30	1.081960
C18	C19	1.388751
C18	C20	1.386602
C19	H31	1.079978
C20	H32	1.080081
C21	H33	1.090445
C21	H34	1.090012
C21	H35	1.090869

Solvation input


CPCM Dielectric	-0.02811113Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1637.20877401	Eh
Nuclear Repulsion	1939.76813321	Eh
Electronic Energy	-3576.97690722	Eh
One Electron Energy	-6101.16280948	Eh
Two Electron Energy	2524.18590226	Eh
Potential Energy	-3269.30504943	Eh
Kinetic Energy	1632.09627542	Eh
Virial Ratio	2.00313247
Dispersion correction	-0.017114057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.84321	-17.98842	3.85478
y	3.53888	-3.84812	-0.30924
z	6.78681	-5.34380	1.44301
μ [Debye]			10.49158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20877401	Eh
Final Single Point Energy	-1637.22588807
CPCM Dielectric	-0.02811113	Eh
Nuclear Repulsion	1939.76813321	Eh
Dispersion correction	-0.017114057	Eh

Report data

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