edifenphos_CONF87_gas

Title:	edifenphos_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398353
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_CONF87_gas
S	-1.522284	1.810995	-0.347274
S	-0.263066	-1.051348	-1.435170
P	-1.376559	-0.225382	0.140907
O	-2.869821	-0.698743	-0.191445
O	-0.857937	-0.516398	1.490690
C	0.197553	2.205434	-0.134614
C	0.983497	-1.917002	-0.513974
C	-3.811689	-0.955042	0.862341
C	0.743826	2.311965	1.139249
C	2.052357	-1.222387	0.038043
C	0.988671	2.410126	-1.258814
C	0.915027	-3.300070	-0.416552
C	-4.335606	0.316903	1.490358
C	2.086688	2.625537	1.282601
C	3.050319	-1.920083	0.697730
C	2.328277	2.734377	-1.106782
C	1.924047	-3.991818	0.236131
C	2.878058	2.840377	0.162803
C	2.989903	-3.303258	0.795049
H	-4.617046	-1.512052	0.384988
H	-3.356387	-1.599872	1.616145
H	0.124847	2.137183	2.007617
H	2.100274	-0.144626	-0.045397
H	0.556760	2.306433	-2.244765
H	0.076435	-3.829400	-0.848536
H	-3.550753	0.858013	2.018485
H	-4.771586	0.980663	0.744128
H	-5.111873	0.069482	2.215165
H	2.514421	2.702706	2.273260
H	3.879441	-1.379877	1.134732
H	2.943021	2.897182	-1.981926
H	1.872717	-5.069768	0.311815
H	3.924294	3.090303	0.279723
H	3.774225	-3.844681	1.307219

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	1.777258
S1	P3	2.099140
S2	P3	2.099072
S2	C7	1.775353
P3	O4	1.601362
P3	O5	1.474982
O4	C8	1.436409
C6	C9	1.390140
C6	C11	1.389817
C7	C12	1.388185
C7	C10	1.389127
C8	H20	1.089370
C8	H21	1.091479
C8	C13	1.512197
C9	H22	1.080623
C9	C14	1.386418
C10	H23	1.082048
C10	C15	1.384881
C11	C16	1.386649
C11	H24	1.081387
C12	C17	1.386590
C12	H25	1.081682
C13	H28	1.090483
C13	H26	1.089822
C13	H27	1.089732
C14	C18	1.387937
C14	H29	1.081811
C15	C19	1.387910
C15	H30	1.081775
C16	C18	1.387567
C16	H31	1.081801
C17	H32	1.081822
C17	C19	1.386562
C18	H33	1.082009
C19	H34	1.081951

Total SCF energy

	Value	Units
Total Energy	-1830.88054251	Eh
Nuclear Repulsion	1900.44669216	Eh
Electronic Energy	-3731.32723467	Eh
One Electron Energy	-6295.42866682	Eh
Two Electron Energy	2564.10143214	Eh
Potential Energy	-3656.65592783	Eh
Kinetic Energy	1825.77538532	Eh
Virial Ratio	2.00279616
Dispersion correction	-0.018192727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.69534	-1.39720	0.29814
y	-1.25197	1.19423	-0.05774
z	7.84835	-7.72490	0.12345
μ [Debye]			0.83324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.88054251	Eh
Final Single Point Energy	-1830.89873524
Nuclear Repulsion	1900.44669216	Eh
Dispersion correction	-0.018192727	Eh

Report data

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