edifenphos_CONF202_gas

Title:	edifenphos_CONF202_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398379
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_CONF202_gas
S	-1.305048	1.838591	-0.113846
S	-0.615569	-1.236618	-1.427722
P	-1.560249	-0.232598	0.142414
O	-3.076112	-0.376837	-0.347458
O	-1.209827	-0.717447	1.492226
C	0.456819	1.943419	0.091478
C	0.905620	-1.667403	-0.612453
C	-4.159725	-0.087534	0.552967
C	1.078604	1.583610	1.281917
C	2.079094	-1.034514	-0.998995
C	1.205082	2.445975	-0.967455
C	0.928308	-2.665178	0.354402
C	-4.552859	-1.305852	1.356110
C	2.453641	1.708944	1.396440
C	3.280826	-1.399162	-0.412342
C	2.577656	2.592339	-0.832970
C	2.132355	-3.017361	0.941714
C	3.204130	2.217353	0.346101
C	3.308520	-2.387585	0.559391
H	-3.899174	0.745435	1.212729
H	-4.978984	0.245768	-0.083247
H	0.494899	1.191641	2.102326
H	2.049379	-0.250618	-1.742895
H	0.713121	2.718796	-1.891695
H	0.011495	-3.155277	0.648259
H	-4.800666	-2.142222	0.703380
H	-3.752397	-1.611747	2.027185
H	-5.433231	-1.077914	1.957905
H	2.939802	1.409056	2.314989
H	4.192969	-0.899448	-0.709491
H	3.156657	2.992716	-1.654921
H	2.150980	-3.788804	1.699954
H	4.276177	2.323732	0.448007
H	4.246593	-2.668533	1.019760

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	2.102527
S1	C6	1.776886
S2	C7	1.778835
S2	P3	2.089451
P3	O4	1.599569
P3	O5	1.476437
O4	C8	1.438290
C6	C11	1.390611
C6	C9	1.390404
C7	C12	1.389560
C7	C10	1.388166
C8	H20	1.094080
C8	H21	1.089515
C8	C13	1.511255
C9	C14	1.385479
C9	H22	1.080473
C10	C15	1.386106
C10	H23	1.081093
C11	C16	1.386891
C11	H24	1.081978
C12	C17	1.385171
C12	H25	1.080322
C13	H27	1.088418
C13	H28	1.090490
C13	H26	1.089486
C14	H29	1.081674
C14	C18	1.387417
C15	C19	1.386366
C15	H30	1.081673
C16	C18	1.386828
C16	H31	1.082196
C17	C19	1.387859
C17	H32	1.081850
C18	H33	1.082121
C19	H34	1.082059

Total SCF energy

	Value	Units
Total Energy	-1830.88061172	Eh
Nuclear Repulsion	1922.65665404	Eh
Electronic Energy	-3753.53726576	Eh
One Electron Energy	-6339.76642589	Eh
Two Electron Energy	2586.22916013	Eh
Potential Energy	-3656.65696961	Eh
Kinetic Energy	1825.77635789	Eh
Virial Ratio	2.00279566
Dispersion correction	-0.019635331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.59112	-2.15884	0.43228
y	-2.60307	2.79113	0.18806
z	6.72055	-6.69367	0.02688
μ [Debye]			1.20019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.88061172	Eh
Final Single Point Energy	-1830.90024705
Nuclear Repulsion	1922.65665404	Eh
Dispersion correction	-0.019635331	Eh

Report data

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