EPN_CONF26_water

Title:	EPN_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384313
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_CONF26_water
S	2.632922	2.211333	-1.759382
P	1.396589	1.266598	-0.633723
O	-0.067872	1.170650	-1.362993
O	0.982278	1.969555	0.743082
O	-4.525003	-2.776955	0.452178
O	-5.157071	-1.016808	1.476805
N	-4.398695	-1.609497	0.743572
C	1.828752	-0.420385	-0.189904
C	-1.128487	0.482911	-0.829420
C	2.724919	-1.134424	-0.981520
C	1.255783	-1.021186	0.932340
C	1.899790	2.771252	1.514121
C	3.049519	-2.441167	-0.650766
C	1.584448	-2.328142	1.255552
C	-2.008814	1.136012	0.022422
C	-1.321230	-0.845525	-1.183611
C	2.480203	-3.037554	0.466428
C	-3.271497	-0.882962	0.191428
C	-3.092042	0.449394	0.536284
C	-2.401487	-1.536777	-0.669780
C	2.969520	1.950014	2.189898
H	3.177192	-0.668941	-1.848171
H	0.559094	-0.480553	1.559505
H	2.340281	3.530332	0.865099
H	1.274654	3.277211	2.247199
H	3.751854	-2.991320	-1.262738
H	1.141545	-2.790593	2.127533
H	-1.859091	2.176616	0.274699
H	-0.633568	-1.336073	-1.859088
H	2.738996	-4.055489	0.726696
H	-3.776828	0.958025	1.198813
H	-2.549336	-2.571139	-0.943255
H	2.542370	1.168705	2.818205
H	3.649001	1.488711	1.471911
H	3.562115	2.606236	2.827922

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	1.920456
P2	C8	1.797123
P2	O3	1.638807
P2	O4	1.600436
O3	C9	1.372075
O4	C12	1.441890
O5	N7	1.209885
O6	N7	1.209977
N7	C18	1.450273
C8	C11	1.395954
C8	C10	1.392703
C9	C16	1.388288
C9	C15	1.388219
C10	H22	1.082732
C10	C13	1.386485
C11	C14	1.385865
C11	H23	1.082125
C12	C21	1.508452
C12	H25	1.088206
C12	H24	1.091542
C13	H26	1.081875
C13	C17	1.388496
C14	C17	1.388654
C14	H27	1.081839
C15	C19	1.381623
C15	H28	1.081165
C16	C20	1.381596
C16	H29	1.081566
C17	H30	1.082084
C18	C20	1.387829
C18	C19	1.387913
C19	H31	1.080084
C20	H32	1.080071
C21	H33	1.089803
C21	H35	1.090354
C21	H34	1.090871

Solvation input


CPCM Dielectric	-0.02985648Eh
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	-1637.20718518	Eh
Nuclear Repulsion	1994.25160312	Eh
Electronic Energy	-3631.45878830	Eh
One Electron Energy	-6209.65835319	Eh
Two Electron Energy	2578.19956489	Eh
Potential Energy	-3269.29779236	Eh
Kinetic Energy	1632.09060718	Eh
Virial Ratio	2.00313498
Dispersion correction	-0.019084143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.58108	-11.95874	1.62234
y	-0.73430	0.31726	-0.41705
z	10.33253	-9.07069	1.26184
μ [Debye]			5.33060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20718518	Eh
Final Single Point Energy	-1637.22626932
CPCM Dielectric	-0.02985648	Eh
Nuclear Repulsion	1994.25160312	Eh
Dispersion correction	-0.019084143	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License