edifenphos_CONF41_gas

Title:	edifenphos_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398363
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_CONF41_gas
S	-0.366829	1.347853	-1.247530
S	-0.621342	-0.901213	1.292939
P	-1.688445	0.441338	0.088443
O	-2.510648	-0.378917	-1.020256
O	-2.496831	1.289761	0.986013
C	0.900368	1.859034	-0.113527
C	0.609950	-1.610071	0.232520
C	-3.882541	-0.738643	-0.786399
C	2.199644	1.434106	-0.362446
C	0.309039	-2.219140	-0.980566
C	0.623876	2.688752	0.967521
C	1.920250	-1.594990	0.698366
C	-4.026651	-1.874226	0.202737
C	3.225703	1.838508	0.477420
C	1.325684	-2.789874	-1.730244
C	1.653426	3.067834	1.814042
C	2.926251	-2.191253	-0.045254
C	2.953445	2.647278	1.570485
C	2.632756	-2.783465	-1.264409
H	-4.439857	0.138303	-0.453088
H	-4.263283	-1.027568	-1.765350
H	2.401348	0.776480	-1.197610
H	-0.708365	-2.243028	-1.344202
H	-0.387523	3.024169	1.152573
H	2.151690	-1.101475	1.632953
H	-5.073422	-2.176233	0.253369
H	-3.440357	-2.743460	-0.094375
H	-3.719552	-1.581284	1.205975
H	4.237165	1.507105	0.282636
H	1.091208	-3.252650	-2.679660
H	1.437654	3.700338	2.664577
H	3.942784	-2.179819	0.325291
H	3.753799	2.951341	2.232030
H	3.419353	-3.241099	-1.849513

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	1.775685
S1	P3	2.086447
S2	P3	2.095701
S2	C7	1.772864
P3	O5	1.476124
P3	O4	1.605631
O4	C8	1.437422
C6	C9	1.389476
C6	C11	1.390520
C7	C10	1.390356
C7	C12	1.390729
C8	H20	1.091207
C8	C13	1.512847
C8	H21	1.089398
C9	H22	1.081968
C9	C14	1.386259
C10	H23	1.080700
C10	C15	1.386117
C11	H24	1.081516
C11	C16	1.385740
C12	C17	1.385835
C12	H25	1.081931
C13	H28	1.089317
C13	H26	1.090643
C13	H27	1.089763
C14	C18	1.386732
C14	H29	1.082046
C15	C19	1.387617
C15	H30	1.081911
C16	C18	1.387889
C16	H31	1.081679
C17	H32	1.082023
C17	C19	1.386792
C18	H33	1.081972
C19	H34	1.081901

Total SCF energy

	Value	Units
Total Energy	-1830.88054069	Eh
Nuclear Repulsion	1929.96679681	Eh
Electronic Energy	-3760.84733750	Eh
One Electron Energy	-6354.00566616	Eh
Two Electron Energy	2593.15832866	Eh
Potential Energy	-3656.65022592	Eh
Kinetic Energy	1825.76968523	Eh
Virial Ratio	2.00279929
Dispersion correction	-0.019836259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.97167	-1.12257	0.84910
y	-7.71413	6.83768	-0.87644
z	-0.25420	-0.22166	-0.47586
μ [Debye]			3.32924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.88054069	Eh
Final Single Point Energy	-1830.90037695
Nuclear Repulsion	1929.96679681	Eh
Dispersion correction	-0.019836259	Eh

Report data

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