edifenphos_CONF134_gas

Title:	edifenphos_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398381
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_CONF134_gas
S	-1.242471	2.139027	0.056162
S	-0.637799	-0.919487	-1.316549
P	-1.580644	0.088358	0.265122
O	-3.098998	0.097774	-0.237080
O	-1.279486	-0.490677	1.589670
C	0.531915	2.089317	0.164926
C	0.843440	-1.514310	-0.539505
C	-3.912758	-1.077128	-0.080113
C	1.274049	2.500319	-0.935719
C	2.063687	-1.027356	-0.988474
C	1.169658	1.691999	1.335096
C	0.796484	-2.498038	0.441033
C	-4.620994	-1.091513	1.254541
C	2.658717	2.524349	-0.860745
C	3.241555	-1.524125	-0.452632
C	2.554088	1.693105	1.390376
C	1.978439	-2.980536	0.979151
C	3.299429	2.114593	0.299044
C	3.201046	-2.498073	0.532718
H	-4.626101	-1.043452	-0.903028
H	-3.306632	-1.978087	-0.213188
H	0.768143	2.798688	-1.844038
H	2.089499	-0.254422	-1.743583
H	0.587801	1.371049	2.187613
H	-0.154901	-2.874988	0.786486
H	-5.223645	-0.193940	1.389942
H	-5.288068	-1.953279	1.302801
H	-3.913132	-1.163133	2.078260
H	3.235556	2.856291	-1.713857
H	4.190705	-1.140355	-0.801840
H	3.050702	1.365738	2.293806
H	1.943406	-3.740866	1.747920
H	4.380027	2.126033	0.354151
H	4.121076	-2.882991	0.952785

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	2.088844
S1	C6	1.778411
S2	C7	1.775297
S2	P3	2.099141
P3	O5	1.476619
P3	O4	1.599279
O4	C8	1.437790
C6	C9	1.389642
C6	C11	1.390639
C7	C10	1.388416
C7	C12	1.389741
C8	H21	1.093995
C8	H20	1.089579
C8	C13	1.510995
C9	C14	1.386904
C9	H22	1.081669
C10	C15	1.386102
C10	H23	1.080871
C11	C16	1.385534
C11	H24	1.080903
C12	H25	1.080075
C12	C17	1.385422
C13	H28	1.088444
C13	H27	1.090852
C13	H26	1.089568
C14	C18	1.386911
C14	H29	1.082002
C15	C19	1.386048
C15	H30	1.081717
C16	H31	1.081656
C16	C18	1.387152
C17	C19	1.388107
C17	H32	1.081820
C18	H33	1.082063
C19	H34	1.082161

Total SCF energy

	Value	Units
Total Energy	-1830.88233086	Eh
Nuclear Repulsion	1925.40164276	Eh
Electronic Energy	-3756.28397362	Eh
One Electron Energy	-6345.20444902	Eh
Two Electron Energy	2588.92047540	Eh
Potential Energy	-3656.66523777	Eh
Kinetic Energy	1825.78290691	Eh
Virial Ratio	2.00279301
Dispersion correction	-0.019759603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.98547	-2.41366	0.57181
y	-6.81992	6.47668	-0.34323
z	4.23453	-4.54447	-0.30994
μ [Debye]			1.86929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.88233086	Eh
Final Single Point Energy	-1830.90209046
Nuclear Repulsion	1925.40164276	Eh
Dispersion correction	-0.019759603	Eh

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