Phosalone_CONF149_octanol

Title:	Phosalone_CONF149_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381420
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_CONF149_octanol
Cl	4.878901	-2.201838	0.451596
S	-1.913011	1.237616	-0.780845
S	-1.829837	0.527667	2.544239
P	-2.157539	-0.158092	0.776325
O	2.288029	1.280284	-2.298335
O	-1.252274	-1.424397	0.457279
O	-3.618240	-0.692943	0.419797
O	0.666739	2.748035	-2.838769
N	0.772296	1.731343	-0.761672
C	1.619854	0.775493	-0.219912
C	-0.462593	2.209738	-0.230495
C	2.562195	0.518753	-1.202725
C	1.170877	2.008449	-2.041146
C	1.674715	0.127913	0.995686
C	3.585677	-0.381901	-1.051003
C	2.698948	-0.796013	1.181008
C	3.625341	-1.039559	0.176272
C	-1.308552	-2.159560	-0.785577
C	-4.810235	0.100076	0.614432
C	0.080393	-2.625083	-1.136432
C	-5.482820	-0.231614	1.920925
H	-0.426997	2.226951	0.858378
H	-0.636127	3.227495	-0.573600
H	0.954659	0.310261	1.781679
H	4.308725	-0.567979	-1.833102
H	2.766406	-1.326975	2.120403
H	-1.985874	-3.002063	-0.642145
H	-1.712498	-1.535141	-1.585999
H	-4.573573	1.164550	0.556466
H	-5.453942	-0.138410	-0.230310
H	0.742973	-1.786560	-1.351629
H	0.519895	-3.224916	-0.339120
H	0.028983	-3.246734	-2.030983
H	-6.424668	0.314802	1.980390
H	-5.709311	-1.294225	1.996654
H	-4.872944	0.058691	2.774540

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	1.731505
S2	C11	1.830743
S2	P4	2.105368
S3	P4	1.924363
P4	O7	1.595878
P4	O6	1.588969
O5	C12	1.362152
O5	C13	1.358087
O6	C18	1.445103
O7	C19	1.444858
O8	C13	1.198893
N9	C10	1.387627
N9	C13	1.368469
N9	C11	1.426871
C10	C14	1.378422
C10	C12	1.385584
C11	H23	1.087963
C11	H22	1.089591
C12	C15	1.371755
C14	H24	1.081442
C14	C16	1.391775
C15	C17	1.392943
C15	H25	1.081250
C16	C17	1.388169
C16	H26	1.081173
C18	H28	1.092587
C18	H27	1.090481
C18	C20	1.506313
C19	H29	1.092005
C19	C21	1.506424
C19	H30	1.088496
C20	H33	1.090557
C20	H31	1.090157
C20	H32	1.090261
C21	H36	1.088524
C21	H35	1.089117
C21	H34	1.090497

Solvation input


CPCM Dielectric	-0.02575316Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2420.16455819	Eh
Nuclear Repulsion	2446.70974213	Eh
Electronic Energy	-4866.87430032	Eh
One Electron Energy	-8198.53631065	Eh
Two Electron Energy	3331.66201033	Eh
Potential Energy	-4834.13087777	Eh
Kinetic Energy	2413.96631957	Eh
Virial Ratio	2.00256766
Dispersion correction	-0.021625879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.72315	24.51575	-1.20739
y	-5.24431	4.51431	-0.73000
z	1.85131	-1.68504	0.16627
μ [Debye]			3.61109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16455819	Eh
Final Single Point Energy	-2420.18618407
CPCM Dielectric	-0.02575316	Eh
Nuclear Repulsion	2446.70974213	Eh
Dispersion correction	-0.021625879	Eh

Report data

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