EPN_CONF24_water

Title:	EPN_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384315
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_CONF24_water
S	1.158877	2.275799	-1.648360
P	1.253773	1.377955	0.051527
O	-0.137313	1.339944	0.919226
O	2.093787	2.101267	1.203968
O	-4.768759	-2.761436	0.282447
O	-5.175325	-1.501883	-1.389028
N	-4.517688	-1.809505	-0.420959
C	1.795961	-0.334131	0.001068
C	-1.198900	0.556843	0.551945
C	1.950222	-0.991205	-1.215299
C	2.073607	-1.001606	1.195995
C	3.308427	2.824212	0.918426
C	2.386064	-2.308011	-1.240080
C	2.508979	-2.316049	1.163398
C	-1.988709	0.904568	-0.535777
C	-1.489029	-0.561137	1.322414
C	2.667516	-2.968852	-0.053179
C	-3.367257	-0.992545	-0.084640
C	-3.081538	0.122296	-0.858872
C	-2.585747	-1.340649	1.008077
C	4.450180	1.919955	0.525417
H	1.736838	-0.475409	-2.142547
H	1.958313	-0.504974	2.150862
H	3.111072	3.565828	0.142184
H	3.533384	3.355689	1.841295
H	2.508431	-2.815744	-2.187340
H	2.728307	-2.831658	2.088705
H	-1.766388	1.786436	-1.119373
H	-0.867066	-0.813510	2.170307
H	3.011383	-3.994615	-0.074141
H	-3.696133	0.395599	-1.703712
H	-2.811627	-2.205605	1.614022
H	4.275446	1.426851	-0.431748
H	5.353340	2.522051	0.421582
H	4.640772	1.157505	1.280465

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	1.924771
P2	C8	1.796595
P2	O3	1.639959
P2	O4	1.599038
O3	C9	1.369346
O4	C12	1.442059
O5	N7	1.209954
O6	N7	1.210072
N7	C18	1.450526
C8	C11	1.396589
C8	C10	1.391076
C9	C15	1.388470
C9	C16	1.388408
C10	C13	1.387282
C10	H22	1.082297
C11	H23	1.082454
C11	C14	1.385053
C12	H25	1.088467
C12	C21	1.508555
C12	H24	1.091556
C13	C17	1.387321
C13	H26	1.081697
C14	C17	1.389729
C14	H27	1.081735
C15	H28	1.080603
C15	C19	1.382250
C16	C20	1.381751
C16	H29	1.081412
C17	H30	1.082069
C18	C20	1.387791
C18	C19	1.387062
C19	H31	1.079896
C20	H32	1.079972
C21	H34	1.090412
C21	H33	1.090802
C21	H35	1.089841

Solvation input


CPCM Dielectric	-0.02847148Eh
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	-1637.20767311	Eh
Nuclear Repulsion	1979.86292028	Eh
Electronic Energy	-3617.07059339	Eh
One Electron Energy	-6181.33607802	Eh
Two Electron Energy	2564.26548463	Eh
Potential Energy	-3269.30574826	Eh
Kinetic Energy	1632.09807515	Eh
Virial Ratio	2.00313069
Dispersion correction	-0.018234322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.02674	-17.95561	3.07113
y	-0.77869	0.44049	-0.33820
z	3.98096	-2.60770	1.37326
μ [Debye]			8.59416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20767311	Eh
Final Single Point Energy	-1637.22590743
CPCM Dielectric	-0.02847148	Eh
Nuclear Repulsion	1979.86292028	Eh
Dispersion correction	-0.018234322	Eh

Report data

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