Phosalone_CONF181_water

Title:	Phosalone_CONF181_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381307
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_CONF181_water
Cl	4.708221	0.068124	2.246669
S	-2.057968	0.442978	-1.783935
S	-0.838463	-2.566377	-0.677021
P	-1.748415	-0.926562	-0.239726
O	1.196776	2.891830	-0.234340
O	-3.244451	-1.058856	0.308574
O	-1.063804	-0.008440	0.871723
O	-0.467905	3.382551	-1.674040
N	0.533638	1.297049	-1.611297
C	1.524433	0.748004	-0.807032
C	-0.372704	0.598982	-2.473488
C	1.923402	1.766278	0.041926
C	0.324288	2.593422	-1.235510
C	2.122339	-0.492050	-0.750602
C	2.897304	1.617868	0.996859
C	3.111947	-0.679030	0.209332
C	3.478891	0.354139	1.061135
C	-4.202835	-1.985975	-0.247445
C	-0.318649	-0.565880	1.978716
C	-5.104287	-2.464356	0.860148
C	-1.209650	-1.248340	2.986790
H	-0.497696	1.139100	-3.410857
H	0.030928	-0.383953	-2.705646
H	1.838910	-1.298871	-1.410125
H	3.189052	2.426490	1.652260
H	3.595751	-1.642408	0.287249
H	-4.767711	-1.466437	-1.022946
H	-3.680521	-2.825479	-0.710695
H	0.438343	-1.250697	1.593194
H	0.191184	0.288616	2.419992
H	-5.643514	-1.640589	1.327081
H	-5.840014	-3.153655	0.445987
H	-4.540882	-2.995739	1.627165
H	-1.671952	-2.149731	2.583620
H	-0.604350	-1.545516	3.843406
H	-1.994003	-0.582977	3.346483

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	1.731632
S2	C11	1.827549
S2	P4	2.087114
S3	P4	1.925677
P4	O6	1.598830
P4	O7	1.595920
O5	C12	1.367909
O5	C13	1.361111
O6	C18	1.444717
O7	C19	1.446177
O8	C13	1.201084
N9	C11	1.432525
N9	C13	1.365879
N9	C10	1.389233
C10	C12	1.384481
C10	C14	1.377828
C11	H23	1.087648
C11	H22	1.089041
C12	C15	1.372009
C14	C16	1.391315
C14	H24	1.079936
C15	H25	1.080989
C15	C17	1.392618
C16	H26	1.080849
C16	C17	1.388400
C18	H27	1.091057
C18	C20	1.506063
C18	H28	1.091870
C19	H30	1.088493
C19	H29	1.091164
C19	C21	1.508591
C20	H31	1.089672
C20	H33	1.090004
C20	H32	1.089934
C21	H36	1.089631
C21	H34	1.090310
C21	H35	1.090180

Solvation input


CPCM Dielectric	-0.03248610Eh
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	-2420.15380576	Eh
Nuclear Repulsion	2483.36865421	Eh
Electronic Energy	-4903.52245997	Eh
One Electron Energy	-8272.38951483	Eh
Two Electron Energy	3368.86705486	Eh
Potential Energy	-4834.12076267	Eh
Kinetic Energy	2413.96695691	Eh
Virial Ratio	2.00256294
Dispersion correction	-0.022368369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.45047	23.46771	0.01723
y	-14.91240	13.04651	-1.86589
z	6.48933	-6.39398	0.09534
μ [Debye]			4.74911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15380576	Eh
Final Single Point Energy	-2420.17617413
CPCM Dielectric	-0.0324861	Eh
Nuclear Repulsion	2483.36865421	Eh
Dispersion correction	-0.022368369	Eh

Report data

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