EPN_CONF42_water

Title:	EPN_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384306
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_CONF42_water
S	1.081697	1.207572	-1.845083
P	1.435578	0.300353	-0.181592
O	0.300162	-0.785383	0.284522
O	1.606470	1.242199	1.099610
O	-5.743894	0.059573	-0.926673
O	-5.758983	0.283956	1.192895
N	-5.185155	0.084690	0.146647
C	2.875106	-0.761477	-0.131370
C	-1.045611	-0.544851	0.231208
C	4.101677	-0.235934	0.269732
C	2.795803	-2.074479	-0.593184
C	1.306830	2.654888	1.104688
C	5.239955	-1.026376	0.218452
C	3.937533	-2.859134	-0.635612
C	-1.714578	-0.260171	1.413351
C	-1.722827	-0.633419	-0.977138
C	5.158799	-2.337232	-0.230463
C	-3.751492	-0.132736	0.178809
C	-3.081464	-0.056939	1.391467
C	-3.088249	-0.422131	-1.004966
C	-0.160035	2.926256	1.313517
H	4.181546	0.785193	0.619129
H	1.853847	-2.494192	-0.920776
H	1.900748	3.061602	1.922007
H	1.660383	3.104463	0.175494
H	6.190928	-0.616254	0.530651
H	3.871935	-3.880555	-0.985480
H	-1.170350	-0.203319	2.346041
H	-1.193933	-0.876903	-1.887260
H	6.048023	-2.952410	-0.266943
H	-3.600767	0.160724	2.313290
H	-3.615592	-0.491057	-1.944881
H	-0.523666	2.487482	2.242461
H	-0.314542	4.004701	1.370780
H	-0.763319	2.548292	0.487343

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	1.927558
P2	O3	1.638675
P2	O4	1.599299
P2	C8	1.789482
O3	C9	1.368139
O4	C12	1.444126
O5	N7	1.210304
O6	N7	1.209802
N7	C18	1.450413
C8	C11	1.394107
C8	C10	1.393397
C9	C15	1.387812
C9	C16	1.388008
C10	H22	1.082200
C10	C13	1.386761
C11	H23	1.082015
C11	C14	1.386013
C12	H24	1.089112
C12	H25	1.091109
C12	C21	1.506301
C13	H26	1.081674
C13	C17	1.387968
C14	H27	1.081671
C14	C17	1.388531
C15	C19	1.382085
C15	H28	1.081354
C16	H29	1.080433
C16	C20	1.381953
C17	H30	1.081894
C18	C19	1.387524
C18	C20	1.387431
C19	H31	1.080190
C20	H32	1.079945
C21	H33	1.089811
C21	H34	1.090961
C21	H35	1.090583

Solvation input


CPCM Dielectric	-0.02925503Eh
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	-1637.20784643	Eh
Nuclear Repulsion	1956.43183486	Eh
Electronic Energy	-3593.63968129	Eh
One Electron Energy	-6134.43249312	Eh
Two Electron Energy	2540.79281183	Eh
Potential Energy	-3269.30245558	Eh
Kinetic Energy	1632.09460915	Eh
Virial Ratio	2.00313293
Dispersion correction	-0.017938058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.22007	-9.29401	2.92606
y	4.15664	-4.55265	-0.39600
z	5.85877	-4.57994	1.27883
μ [Debye]			8.17892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1637.20784643	Eh
Final Single Point Energy	-1637.22578449
CPCM Dielectric	-0.02925503	Eh
Nuclear Repulsion	1956.43183486	Eh
Dispersion correction	-0.017938058	Eh

Report data

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