edifenphos_CONF208_water

Title:	edifenphos_CONF208_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398269
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_CONF208_water
S	-1.454817	1.751273	-0.123653
S	-0.503376	-1.264154	-1.423059
P	-1.525104	-0.329079	0.137468
O	-3.014086	-0.674631	-0.305334
O	-1.064171	-0.772773	1.477348
C	0.304023	1.967789	0.020502
C	0.988358	-1.738368	-0.577467
C	-4.185515	0.037758	0.160258
C	0.942542	1.828997	1.248308
C	2.161272	-1.042617	-0.839978
C	1.019675	2.330824	-1.114834
C	0.987392	-2.826093	0.289401
C	-4.342250	0.019134	1.659902
C	2.312106	2.030181	1.328077
C	3.339195	-1.426279	-0.214853
C	2.386244	2.552488	-1.018883
C	2.168267	-3.199148	0.913358
C	3.034260	2.392819	0.197975
C	3.342032	-2.498321	0.666369
H	-4.160307	1.059801	-0.225244
H	-5.019094	-0.468589	-0.321731
H	0.379041	1.571938	2.134574
H	2.155659	-0.203446	-1.521859
H	0.516572	2.436495	-2.066803
H	0.076467	-3.379171	0.474683
H	-4.343631	-0.998110	2.050104
H	-3.568002	0.591691	2.170745
H	-5.300773	0.474705	1.909108
H	2.814006	1.911924	2.279055
H	4.251693	-0.880410	-0.414494
H	2.944226	2.837533	-1.900775
H	2.170583	-4.040673	1.593207
H	4.101409	2.556220	0.268340
H	4.260515	-2.793641	1.156048

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	1.777970
S1	P3	2.097853
S2	P3	2.086513
S2	C7	1.779094
P3	O4	1.591398
P3	O5	1.484790
O4	C8	1.447936
C6	C9	1.390855
C6	C11	1.390302
C7	C12	1.390901
C7	C10	1.388780
C8	H20	1.092620
C8	H21	1.087913
C8	C13	1.507927
C9	H22	1.081240
C9	C14	1.386558
C10	H23	1.081296
C10	C15	1.387617
C11	C16	1.387751
C11	H24	1.081908
C12	C17	1.386708
C12	H25	1.081670
C13	H26	1.089516
C13	H27	1.090065
C13	H28	1.090144
C14	C18	1.389296
C14	H29	1.081780
C15	C19	1.387744
C15	H30	1.081888
C16	C18	1.387862
C16	H31	1.081817
C17	C19	1.389203
C17	H32	1.081834
C18	H33	1.081877
C19	H34	1.081948

Solvation input


CPCM Dielectric	-0.03106313Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1830.89259427	Eh
Nuclear Repulsion	1922.57728122	Eh
Electronic Energy	-3753.46987549	Eh
One Electron Energy	-6341.16065397	Eh
Two Electron Energy	2587.69077848	Eh
Potential Energy	-3656.64436303	Eh
Kinetic Energy	1825.75176876	Eh
Virial Ratio	2.00281573
Dispersion correction	-0.019301359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.57225	-1.98638	0.58587
y	1.39706	-0.54901	0.84805
z	6.47420	-6.97283	-0.49863
μ [Debye]			2.91041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89259427	Eh
Final Single Point Energy	-1830.91189563
CPCM Dielectric	-0.03106313	Eh
Nuclear Repulsion	1922.57728122	Eh
Dispersion correction	-0.019301359	Eh

Report data

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