Phosalone_CONF100_water

Title:	Phosalone_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381336
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_CONF100_water
Cl	5.120442	-2.061261	-0.756154
S	-1.048944	0.308617	2.060829
S	-3.304448	-1.743762	0.894045
P	-2.102281	-0.337196	0.374561
O	1.369268	1.322719	-1.713481
O	-1.024299	-0.654367	-0.760233
O	-2.708124	0.977339	-0.295275
O	-0.366423	2.700829	-1.322493
N	0.728592	1.568644	0.385406
C	1.780530	0.665418	0.388346
C	-0.163205	1.808217	1.476733
C	2.161692	0.526504	-0.934362
C	0.467499	1.943692	-0.905276
C	2.433477	-0.019155	1.390350
C	3.177742	-0.297333	-1.345620
C	3.473154	-0.863225	1.008799
C	3.826155	-0.993814	-0.328118
C	-0.650174	-2.001529	-1.127342
C	-3.769101	1.716386	0.351745
C	0.195334	-2.689127	-0.086225
C	-5.051140	1.557473	-0.422658
H	0.390143	2.151635	2.351306
H	-0.870414	2.587197	1.203025
H	2.160465	0.076605	2.431834
H	3.454040	-0.396796	-2.386012
H	4.004944	-1.422687	1.765543
H	-1.553968	-2.574749	-1.339116
H	-0.100596	-1.884203	-2.059247
H	-3.895649	1.386796	1.386020
H	-3.442748	2.755593	0.374332
H	0.499836	-3.661151	-0.475831
H	1.098478	-2.125914	0.143853
H	-0.353655	-2.863800	0.839166
H	-5.395116	0.523434	-0.416033
H	-5.824924	2.173531	0.035728
H	-4.935268	1.882292	-1.456580

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	1.731426
S2	P4	2.090477
S2	C11	1.836982
S3	P4	1.921847
P4	O7	1.594907
P4	O6	1.596997
O5	C12	1.367085
O5	C13	1.360878
O6	C18	1.445539
O7	C19	1.445855
O8	C13	1.201146
N9	C10	1.386506
N9	C13	1.369193
N9	C11	1.429577
C10	C14	1.378039
C10	C12	1.383524
C11	H23	1.087139
C11	H22	1.090416
C12	C15	1.371203
C14	H24	1.080923
C14	C16	1.392467
C15	C17	1.393139
C15	H25	1.081041
C16	H26	1.080953
C16	C17	1.388888
C18	H28	1.088232
C18	H27	1.090996
C18	C20	1.507183
C19	H29	1.092872
C19	H30	1.089480
C19	C21	1.506180
C20	H32	1.088951
C20	H31	1.090571
C20	H33	1.090068
C21	H36	1.089921
C21	H35	1.090132
C21	H34	1.089771

Solvation input


CPCM Dielectric	-0.03674553Eh
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	-2420.15492575	Eh
Nuclear Repulsion	2510.20085181	Eh
Electronic Energy	-4930.35577756	Eh
One Electron Energy	-8326.21986165	Eh
Two Electron Energy	3395.86408409	Eh
Potential Energy	-4834.10750665	Eh
Kinetic Energy	2413.95258090	Eh
Virial Ratio	2.00256937
Dispersion correction	-0.023715755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.50245	20.64151	1.13905
y	2.62226	-2.14274	0.47952
z	2.28779	-0.81368	1.47410
μ [Debye]			4.88948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15492575	Eh
Final Single Point Energy	-2420.17864151
CPCM Dielectric	-0.03674553	Eh
Nuclear Repulsion	2510.20085181	Eh
Dispersion correction	-0.023715755	Eh

Report data

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