Phenthoate_CONF107_water

Title:	Phenthoate_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381527
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H17O4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phenthoate_CONF107_water
S	0.464486	1.208610	-0.041416
S	2.029877	-1.051282	-2.047617
P	2.209229	0.179344	-0.582545
O	-0.027178	-1.446642	1.007915
O	2.804789	-0.536224	0.710541
O	3.224947	1.407041	-0.753381
O	-1.363159	-2.250452	-0.597759
C	-0.834945	0.065681	-0.627775
C	-2.162462	0.689295	-0.266975
C	-0.760651	-1.345553	-0.074000
C	-3.004413	1.143850	-1.274898
C	-2.551520	0.820313	1.064871
C	-4.225452	1.723793	-0.958145
C	-3.770831	1.400563	1.378703
C	-4.609896	1.854134	0.368587
C	0.101254	-2.729089	1.653037
C	-1.064003	-3.004685	2.571428
C	2.886559	0.096295	1.994810
C	3.148209	2.266421	-1.896055
H	-0.754410	-0.010379	-1.712544
H	-2.703884	1.044785	-2.310552
H	-1.907427	0.473288	1.863879
H	-4.874203	2.074350	-1.749804
H	-4.066359	1.499212	2.414822
H	-5.560511	2.307921	0.616297
H	0.223670	-3.511593	0.903542
H	1.029577	-2.654272	2.216157
H	-1.169678	-2.222544	3.323402
H	-2.005113	-3.099832	2.030649
H	-0.884791	-3.944680	3.093815
H	1.911994	0.458071	2.322191
H	3.597251	0.921861	1.983377
H	3.233141	-0.662808	2.690700
H	3.283626	1.701568	-2.818177
H	3.952105	2.990536	-1.796485
H	2.194143	2.793805	-1.930765

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	P3	2.096744
S1	C8	1.827190
S2	P3	1.921729
P3	O6	1.602532
P3	O5	1.593361
O4	C16	1.441301
O4	C10	1.311008
O5	C18	1.433915
O6	C19	1.431826
O7	C10	1.206723
C8	H20	1.090410
C8	C10	1.517817
C8	C9	1.510421
C9	C12	1.393681
C9	C11	1.389752
C11	H21	1.082918
C11	C13	1.388381
C12	C14	1.386326
C12	H22	1.083372
C13	C15	1.387445
C13	H23	1.081893
C14	C15	1.389277
C14	H24	1.081948
C15	H25	1.082105
C16	H27	1.088341
C16	H26	1.090432
C16	C17	1.509046
C17	H30	1.090227
C17	H28	1.090127
C17	H29	1.089579
C18	H33	1.086563
C18	H31	1.089879
C18	H32	1.089391
C19	H34	1.089819
C19	H36	1.090679
C19	H35	1.086511

Solvation input


CPCM Dielectric	-0.03369241Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1906.36006258	Eh
Nuclear Repulsion	2032.85270530	Eh
Electronic Energy	-3939.21276788	Eh
One Electron Energy	-6666.61795225	Eh
Two Electron Energy	2727.40518437	Eh
Potential Energy	-3807.32566466	Eh
Kinetic Energy	1900.96560208	Eh
Virial Ratio	2.00283775
Dispersion correction	-0.018925478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.93915	6.92336	-0.01578
y	-0.12046	1.98960	1.86913
z	12.00944	-9.96572	2.04372
μ [Debye]			7.03977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36006258	Eh
Final Single Point Energy	-1906.37898806
CPCM Dielectric	-0.03369241	Eh
Nuclear Repulsion	2032.8527053	Eh
Dispersion correction	-0.018925478	Eh

Report data

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