edifenphos_CONF38_gas

Title:	edifenphos_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398364
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_CONF38_gas
S	-0.385354	1.123142	-1.295778
S	-0.423598	-0.837562	1.480711
P	-1.594564	0.350841	0.219973
O	-2.467378	-0.593665	-0.741790
O	-2.357797	1.276232	1.080396
C	0.896778	1.891174	-0.337260
C	0.674501	-1.679206	0.371178
C	-3.831507	-0.899498	-0.410682
C	2.212071	1.574276	-0.656197
C	2.039339	-1.475751	0.538523
C	0.619495	2.827888	0.652455
C	0.214124	-2.573873	-0.588078
C	-3.952279	-1.857576	0.753302
C	3.252472	2.195330	0.017445
C	2.941630	-2.163201	-0.258882
C	1.667266	3.424481	1.336567
C	1.121829	-3.241305	-1.394476
C	2.982024	3.114941	1.019856
C	2.485103	-3.041233	-1.230097
H	-4.375655	0.024434	-0.207655
H	-4.242590	-1.339562	-1.318485
H	2.417620	0.838364	-1.422206
H	2.389363	-0.774145	1.283603
H	-0.403402	3.084023	0.891789
H	-0.845978	-2.744224	-0.708967
H	-3.375690	-2.767422	0.587820
H	-3.620188	-1.405112	1.686904
H	-4.997799	-2.141372	0.877509
H	4.275502	1.951841	-0.237499
H	4.003286	-2.005567	-0.122321
H	1.452184	4.144438	2.114838
H	0.762043	-3.927471	-2.149280
H	3.794477	3.592963	1.551040
H	3.189789	-3.571161	-1.857168

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	2.087136
S1	C6	1.775526
S2	P3	2.091154
S2	C7	1.773485
P3	O4	1.605890
P3	O5	1.476212
O4	C8	1.436668
C6	C9	1.390015
C6	C11	1.390631
C7	C12	1.390161
C7	C10	1.390029
C8	H20	1.091315
C8	H21	1.089381
C8	C13	1.512401
C9	C14	1.386339
C9	H22	1.081937
C10	C15	1.386568
C10	H23	1.081625
C11	H24	1.081297
C11	C16	1.386274
C12	H25	1.080486
C12	C17	1.385522
C13	H26	1.089798
C13	H27	1.089321
C13	H28	1.090449
C14	C18	1.386959
C14	H29	1.082069
C15	H30	1.081948
C15	C19	1.386584
C16	C18	1.387339
C16	H31	1.081806
C17	H32	1.081665
C17	C19	1.387647
C18	H33	1.082008
C19	H34	1.081954

Total SCF energy

	Value	Units
Total Energy	-1830.88176092	Eh
Nuclear Repulsion	1920.16058700	Eh
Electronic Energy	-3751.04234792	Eh
One Electron Energy	-6334.42594580	Eh
Two Electron Energy	2583.38359788	Eh
Potential Energy	-3656.65523988	Eh
Kinetic Energy	1825.77347895	Eh
Virial Ratio	2.00279787
Dispersion correction	-0.019359310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.43784	-0.65846	0.77938
y	-6.95804	6.09059	-0.86745
z	-0.00299	-0.49750	-0.50049
μ [Debye]			3.22558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.88176092	Eh
Final Single Point Energy	-1830.90112023
Nuclear Repulsion	1920.160587	Eh
Dispersion correction	-0.019359310	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License