EPN_CONF12_water

Title:	EPN_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384324
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_CONF12_water
S	2.801347	1.699644	-1.972770
P	1.693345	0.934709	-0.601099
O	0.174098	0.770115	-1.202150
O	1.541410	1.768992	0.749206
O	-5.538620	-1.221271	0.155393
O	-4.609307	-1.587547	2.039517
N	-4.578927	-1.199654	0.893277
C	2.135797	-0.696052	-0.000364
C	-0.947818	0.282925	-0.607932
C	2.864189	-0.846908	1.177705
C	1.814711	-1.811813	-0.773106
C	1.561846	3.212206	0.786174
C	3.258692	-2.113168	1.583356
C	2.208507	-3.073179	-0.356691
C	-2.070039	0.224913	-1.431919
C	-1.024757	-0.135865	0.717363
C	2.930111	-3.224833	0.820143
C	-3.330589	-0.685384	0.375891
C	-3.264783	-0.256996	-0.943898
C	-2.221507	-0.626978	1.205309
C	0.301316	3.821249	0.223619
H	3.125849	0.009931	1.783703
H	1.255880	-1.707106	-1.694869
H	1.678479	3.457145	1.839948
H	2.445503	3.570297	0.254887
H	3.822983	-2.228945	2.498994
H	1.951609	-3.938246	-0.953047
H	-1.999500	0.559147	-2.458201
H	-0.181166	-0.092450	1.389768
H	3.237164	-4.211135	1.141945
H	-4.126495	-0.295743	-1.594014
H	-2.271061	-0.954231	2.233608
H	0.327965	4.898226	0.392092
H	0.210310	3.660954	-0.850869
H	-0.588841	3.428731	0.715589

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	1.922050
P2	O4	1.594502
P2	C8	1.793329
P2	O3	1.642092
O3	C9	1.359833
O4	C12	1.443832
O5	N7	1.210765
O6	N7	1.210475
N7	C18	1.445859
C8	C10	1.393255
C8	C11	1.394686
C9	C16	1.392017
C9	C15	1.393449
C10	H22	1.081606
C10	C13	1.386939
C11	H23	1.083006
C11	C14	1.385468
C12	H24	1.088135
C12	H25	1.091487
C12	C21	1.508754
C13	C17	1.387897
C13	H26	1.081768
C14	C17	1.388758
C14	H27	1.081655
C15	H28	1.081639
C15	C19	1.377612
C16	H29	1.079657
C16	C20	1.382568
C17	H30	1.081956
C18	C19	1.389133
C18	C20	1.386149
C19	H31	1.080139
C20	H32	1.080254
C21	H33	1.090400
C21	H35	1.090176
C21	H34	1.090184

Solvation input


CPCM Dielectric	-0.03102607Eh
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	-1637.20847157	Eh
Nuclear Repulsion	1973.61894284	Eh
Electronic Energy	-3610.82741441	Eh
One Electron Energy	-6168.24553785	Eh
Two Electron Energy	2557.41812344	Eh
Potential Energy	-3269.28723106	Eh
Kinetic Energy	1632.07875949	Eh
Virial Ratio	2.00314305
Dispersion correction	-0.018252633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.48851	-5.04430	1.44422
y	4.98331	-4.81919	0.16412
z	5.16328	-4.15971	1.00357
μ [Debye]			4.48960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20847157	Eh
Final Single Point Energy	-1637.22672421
CPCM Dielectric	-0.03102607	Eh
Nuclear Repulsion	1973.61894284	Eh
Dispersion correction	-0.018252633	Eh

Report data

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