edifenphos_CONF117_gas

Title:	edifenphos_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398382
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_CONF117_gas
S	-1.217243	2.188016	0.028735
S	-0.654375	-0.917278	-1.266121
P	-1.598680	0.149588	0.276401
O	-3.108632	0.172852	-0.251032
O	-1.331975	-0.404165	1.619297
C	0.556010	2.101804	0.134729
C	0.831712	-1.480731	-0.473667
C	-3.947452	-0.979675	-0.059707
C	1.302794	2.475426	-0.976224
C	2.049222	-1.035860	-0.972092
C	1.188876	1.712740	1.310299
C	0.791777	-2.401097	0.567347
C	-4.667154	-0.933209	1.268656
C	2.687918	2.469035	-0.906886
C	3.231215	-1.508758	-0.423917
C	2.573105	1.682327	1.360150
C	1.978248	-2.858172	1.117505
C	3.323412	2.065513	0.258040
C	3.197886	-2.416059	0.623416
H	-4.652381	-0.961211	-0.890419
H	-3.358525	-1.896986	-0.155277
H	0.799756	2.768155	-1.888191
H	2.069744	-0.312778	-1.775571
H	0.603316	1.421651	2.170933
H	-0.156893	-2.746293	0.951048
H	-3.967093	-0.979802	2.101002
H	-5.261124	-0.024575	1.363368
H	-5.343598	-1.785478	1.345425
H	3.268970	2.770102	-1.768786
H	4.178057	-1.156867	-0.811461
H	3.066203	1.359080	2.266896
H	1.948653	-3.566712	1.934611
H	4.404201	2.049674	0.307737
H	4.121050	-2.780703	1.054369

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	2.088545
S1	C6	1.778509
S2	C7	1.775927
S2	P3	2.099831
P3	O5	1.476870
P3	O4	1.599588
O4	C8	1.438243
C6	C9	1.389783
C6	C11	1.390631
C7	C10	1.388765
C7	C12	1.390100
C8	H21	1.094271
C8	H20	1.089655
C8	C13	1.511515
C9	C14	1.386873
C9	H22	1.081860
C10	C15	1.386087
C10	H23	1.081132
C11	C16	1.385460
C11	H24	1.080881
C12	H25	1.079982
C12	C17	1.385390
C13	H26	1.088603
C13	H28	1.090794
C13	H27	1.089673
C14	C18	1.386988
C14	H29	1.082190
C15	C19	1.386078
C15	H30	1.081909
C16	H31	1.081583
C16	C18	1.387241
C17	C19	1.388202
C17	H32	1.081927
C18	H33	1.082047
C19	H34	1.082089

Total SCF energy

	Value	Units
Total Energy	-1830.88216329	Eh
Nuclear Repulsion	1928.07902349	Eh
Electronic Energy	-3758.96118678	Eh
One Electron Energy	-6350.55277908	Eh
Two Electron Energy	2591.59159231	Eh
Potential Energy	-3656.65807471	Eh
Kinetic Energy	1825.77591142	Eh
Virial Ratio	2.00279676
Dispersion correction	-0.019941069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.92479	-2.33900	0.58580
y	-6.60834	6.26733	-0.34101
z	4.31760	-4.62726	-0.30966
μ [Debye]			1.89417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.88216329	Eh
Final Single Point Energy	-1830.90210436
Nuclear Repulsion	1928.07902349	Eh
Dispersion correction	-0.019941069	Eh

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