Phosalone_CONF226_water

Title:	Phosalone_CONF226_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381299
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15ClNO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phosalone_CONF226_water
Cl	4.361776	-1.716224	-1.866185
S	-1.967105	1.247178	2.041915
S	-3.808911	-1.137358	0.707440
P	-2.046694	-0.372071	0.736787
O	1.068930	2.149464	-1.057308
O	-0.839248	-1.273315	1.243945
O	-1.484095	0.154762	-0.671258
O	-0.429987	3.443243	0.023162
N	0.588560	1.625625	1.031772
C	1.500307	0.680380	0.578353
C	-0.167879	1.575408	2.244656
C	1.780609	1.030100	-0.729999
C	0.318029	2.503437	0.021026
C	2.123567	-0.396220	1.171137
C	2.647805	0.329005	-1.530199
C	3.011680	-1.127727	0.390341
C	3.257145	-0.768527	-0.929271
C	-0.639754	-2.637889	0.803904
C	-2.326796	0.814619	-1.638203
C	-0.289431	-2.760112	-0.658955
C	-1.685299	0.691543	-2.995904
H	0.265612	0.824570	2.897997
H	-0.129601	2.532211	2.764022
H	1.933944	-0.679472	2.196983
H	2.842984	0.613087	-2.554943
H	3.512225	-1.984289	0.819596
H	0.174652	-3.002325	1.426744
H	-1.533244	-3.217635	1.043708
H	-3.314097	0.349402	-1.637056
H	-2.444631	1.859472	-1.345984
H	0.555448	-2.126533	-0.930525
H	-0.004975	-3.794488	-0.854858
H	-1.130529	-2.525879	-1.310956
H	-2.319179	1.190233	-3.729158
H	-0.703558	1.162238	-3.030368
H	-1.585305	-0.351797	-3.295537

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.730938
S2	C11	1.840123
S2	P4	2.081264
S3	P4	1.921441
P4	O6	1.589772
P4	O7	1.605198
O5	C13	1.360865
O5	C12	1.366233
O6	C18	1.447583
O7	C19	1.442407
O8	C13	1.201153
N9	C13	1.365778
N9	C10	1.389374
N9	C11	1.430318
C10	C14	1.378011
C10	C12	1.382989
C11	H23	1.089348
C11	H22	1.085600
C12	C15	1.372546
C14	C16	1.390500
C14	H24	1.080994
C15	H25	1.081156
C15	C17	1.391757
C16	H26	1.080973
C16	C17	1.389480
C18	H28	1.091758
C18	C20	1.509179
C18	H27	1.088118
C19	H29	1.091417
C19	H30	1.091327
C19	C21	1.506658
C20	H33	1.089686
C20	H31	1.090410
C20	H32	1.090517
C21	H35	1.089292
C21	H34	1.090026
C21	H36	1.090109

Solvation input


CPCM Dielectric	-0.03493288Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2420.15334910	Eh
Nuclear Repulsion	2551.14938474	Eh
Electronic Energy	-4971.30273384	Eh
One Electron Energy	-8407.65014063	Eh
Two Electron Energy	3436.34740679	Eh
Potential Energy	-4834.11200669	Eh
Kinetic Energy	2413.95865759	Eh
Virial Ratio	2.00256620
Dispersion correction	-0.025339348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.45333	9.61502	2.16169
y	-6.37621	5.03357	-1.34263
z	-5.46809	6.06212	0.59403
μ [Debye]			6.64205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.1533491	Eh
Final Single Point Energy	-2420.17868845
CPCM Dielectric	-0.03493288	Eh
Nuclear Repulsion	2551.14938474	Eh
Dispersion correction	-0.025339348	Eh

Report data

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