edifenphos_CONF47_octanol

Title:	edifenphos_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398303
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
edifenphos_CONF47_octanol
S	-0.596165	0.695641	1.448629
S	-0.271866	-1.254500	-1.328464
P	-1.585035	-0.622353	0.160490
O	-2.565329	0.177336	-0.812679
O	-2.216553	-1.652337	1.020115
C	0.428419	1.695609	0.399260
C	1.115291	-1.770531	-0.343426
C	-3.963402	0.373082	-0.495458
C	1.773193	1.793060	0.741384
C	2.341736	-1.164891	-0.590244
C	-0.076507	2.415420	-0.678118
C	1.003201	-2.784491	0.602382
C	-4.179302	1.349216	0.634053
C	2.614701	2.606688	-0.002261
C	3.461889	-1.572665	0.119218
C	0.779314	3.204304	-1.432250
C	2.125478	-3.169443	1.321236
C	2.122801	3.304102	-1.096162
C	3.353772	-2.567916	1.080119
H	-4.398822	0.748205	-1.419572
H	-4.422423	-0.591956	-0.276603
H	2.164090	1.231346	1.579821
H	2.421768	-0.377207	-1.327777
H	-1.125085	2.367197	-0.936360
H	0.054507	-3.272825	0.780494
H	-3.834186	0.959425	1.591795
H	-3.685469	2.302807	0.445476
H	-5.249097	1.541929	0.726357
H	3.659513	2.682847	0.269005
H	4.417474	-1.103396	-0.075545
H	0.389113	3.751308	-2.280480
H	2.039461	-3.951058	2.064806
H	2.783510	3.927759	-1.683867
H	4.227486	-2.879424	1.637469

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	2.091477
S1	C6	1.775073
S2	P3	2.083508
S2	C7	1.777862
P3	O5	1.482780
P3	O4	1.596100
O4	C8	1.446912
C6	C11	1.390619
C6	C9	1.391029
C7	C10	1.389923
C7	C12	1.391126
C8	H20	1.088253
C8	H21	1.090824
C8	C13	1.508392
C9	C14	1.386771
C9	H22	1.082266
C10	C15	1.387213
C10	H23	1.082038
C11	C16	1.386897
C11	H24	1.080986
C12	C17	1.387244
C12	H25	1.081764
C13	H27	1.090306
C13	H26	1.090097
C13	H28	1.090926
C14	H29	1.082136
C14	C18	1.387433
C15	H30	1.082261
C15	C19	1.387640
C16	C18	1.388478
C16	H31	1.082111
C17	C19	1.388769
C17	H32	1.082228
C18	H33	1.082073
C19	H34	1.082152

Solvation input


CPCM Dielectric	-0.02396447Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1830.90429716	Eh
Nuclear Repulsion	1920.43907237	Eh
Electronic Energy	-3751.34336952	Eh
One Electron Energy	-6335.93616711	Eh
Two Electron Energy	2584.59279759	Eh
Potential Energy	-3656.63874543	Eh
Kinetic Energy	1825.73444827	Eh
Virial Ratio	2.00283165
Dispersion correction	-0.019473495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.80642	0.29638	1.10280
y	7.80740	-6.27542	1.53197
z	0.19006	-0.90958	-0.71951
μ [Debye]			5.13469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90429716	Eh
Final Single Point Energy	-1830.92377065
CPCM Dielectric	-0.02396447	Eh
Nuclear Repulsion	1920.43907237	Eh
Dispersion correction	-0.019473495	Eh

Report data

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