EPN_CONF23_water

Title:	EPN_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384316
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_CONF23_water
S	1.218508	1.331035	-2.000036
P	1.406631	0.368493	-0.345849
O	0.220415	-0.707766	-0.016796
O	1.349314	1.226958	1.004293
O	-5.778940	0.984877	0.140325
O	-5.959070	-1.133720	0.303356
N	-5.297992	-0.124652	0.199990
C	2.823048	-0.719395	-0.197130
C	-1.119709	-0.484967	0.027877
C	3.033700	-1.426487	0.988192
C	3.713657	-0.851870	-1.256679
C	1.824315	2.583429	1.124865
C	4.128421	-2.267082	1.098817
C	4.810376	-1.692998	-1.136665
C	-1.908083	-1.624272	0.166834
C	-1.704959	0.775503	-0.049582
C	5.015567	-2.402051	0.037301
C	-3.858322	-0.251638	0.143793
C	-3.280702	-1.511839	0.227942
C	-3.081344	0.888212	0.005770
C	0.838045	3.374197	1.944109
H	2.352774	-1.330178	1.824335
H	3.553231	-0.299732	-2.173624
H	2.803200	2.549392	1.604230
H	1.947206	3.024637	0.134023
H	4.289996	-2.819244	2.014822
H	5.501879	-1.794074	-1.962146
H	-1.440983	-2.597759	0.229072
H	-1.120999	1.677488	-0.157127
H	5.868801	-3.061135	0.128586
H	-3.880429	-2.403386	0.337207
H	-3.527054	1.869730	-0.060291
H	0.693966	2.939229	2.933131
H	1.217649	4.387287	2.078108
H	-0.130104	3.441368	1.447103

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	1.923074
P2	C8	1.792165
P2	O4	1.600978
P2	O3	1.635151
O3	C9	1.359253
O4	C12	1.442282
O5	N7	1.210754
O6	N7	1.210755
N7	C18	1.446352
C8	C11	1.390460
C8	C10	1.396188
C9	C15	1.392429
C9	C16	1.391870
C10	C13	1.384649
C10	H22	1.082622
C11	H23	1.082304
C11	C14	1.387333
C12	H25	1.091574
C12	H24	1.090488
C12	C21	1.506387
C13	H26	1.081691
C13	C17	1.389986
C14	H27	1.081578
C14	C17	1.386743
C15	C19	1.378571
C15	H28	1.081542
C16	H29	1.079885
C16	C20	1.382101
C17	H30	1.082004
C18	C19	1.388824
C18	C20	1.386363
C19	H31	1.080031
C20	H32	1.080000
C21	H34	1.090140
C21	H33	1.090009
C21	H35	1.090339

Solvation input


CPCM Dielectric	-0.02828045Eh
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	-1637.20819283	Eh
Nuclear Repulsion	1933.27993581	Eh
Electronic Energy	-3570.48812864	Eh
One Electron Energy	-6088.09442355	Eh
Two Electron Energy	2517.60629491	Eh
Potential Energy	-3269.30524681	Eh
Kinetic Energy	1632.09705398	Eh
Virial Ratio	2.00313164
Dispersion correction	-0.016451082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.57659	-11.96262	3.61397
y	5.00844	-5.37276	-0.36432
z	8.36833	-6.99182	1.37651
μ [Debye]			9.87326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20819283	Eh
Final Single Point Energy	-1637.22464391
CPCM Dielectric	-0.02828045	Eh
Nuclear Repulsion	1933.27993581	Eh
Dispersion correction	-0.016451082	Eh

Report data

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