edifenphos_CONF251_octanol

Title:	edifenphos_CONF251_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398317
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_CONF251_octanol
S	-0.357508	0.528568	1.616810
S	0.356818	-0.677597	-1.499359
P	-1.115449	-0.525942	-0.027411
O	-2.075421	0.465393	-0.821935
O	-1.662144	-1.806607	0.477527
C	0.144995	2.040751	0.827593
C	1.183868	-2.102437	-0.824870
C	-3.375997	0.834770	-0.304315
C	-0.762506	3.086817	0.699081
C	0.800966	-3.369606	-1.250104
C	1.452824	2.183628	0.377415
C	2.220650	-1.945198	0.087342
C	-4.442794	-0.117041	-0.782703
C	-0.363256	4.270517	0.096385
C	1.459152	-4.484499	-0.753416
C	1.845009	3.372102	-0.221474
C	2.866246	-3.067242	0.587369
C	0.937590	4.412109	-0.368377
C	2.486877	-4.334738	0.168250
H	-3.349145	0.882671	0.787206
H	-3.553796	1.843212	-0.674571
H	-1.773526	2.981500	1.070456
H	-0.001726	-3.484743	-1.966387
H	2.161250	1.374144	0.492127
H	2.522043	-0.957238	0.408821
H	-4.470299	-0.170339	-1.871213
H	-4.299016	-1.121586	-0.386099
H	-5.415233	0.240874	-0.442188
H	-1.070504	5.082861	-0.008355
H	1.165547	-5.471791	-1.085123
H	2.861585	3.482132	-0.575922
H	3.666465	-2.948107	1.306038
H	1.245544	5.335687	-0.841320
H	2.993705	-5.207687	0.558715

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	C6	1.778221
S1	P3	2.095216
S2	C7	1.780201
S2	P3	2.087391
P3	O5	1.481196
P3	O4	1.592344
O4	C8	1.447711
C6	C9	1.390801
C6	C11	1.390500
C7	C12	1.389882
C7	C10	1.390380
C8	H21	1.088879
C8	H20	1.092901
C8	C13	1.507599
C9	H22	1.082207
C9	C14	1.387007
C10	C15	1.386685
C10	H23	1.081958
C11	C16	1.387425
C11	H24	1.081800
C12	H25	1.081782
C12	C17	1.387733
C13	H28	1.090730
C13	H26	1.090161
C13	H27	1.089531
C14	H29	1.082161
C14	C18	1.388615
C15	C19	1.388566
C15	H30	1.082118
C16	H31	1.082205
C16	C18	1.388022
C17	C19	1.387850
C17	H32	1.082141
C18	H33	1.082362
C19	H34	1.082302

Solvation input


CPCM Dielectric	-0.02780421Eh
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	-1830.90697985	Eh
Nuclear Repulsion	1883.97639946	Eh
Electronic Energy	-3714.88337931	Eh
One Electron Energy	-6263.32616577	Eh
Two Electron Energy	2548.44278646	Eh
Potential Energy	-3656.64206899	Eh
Kinetic Energy	1825.73508914	Eh
Virial Ratio	2.00283277
Dispersion correction	-0.017665143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.89665	5.34564	0.44899
y	3.52640	-1.93367	1.59272
z	-1.91875	1.57194	-0.34681
μ [Debye]			4.29755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90697985	Eh
Final Single Point Energy	-1830.924645
CPCM Dielectric	-0.02780421	Eh
Nuclear Repulsion	1883.97639946	Eh
Dispersion correction	-0.017665143	Eh

Report data

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