Pyridaphenthion_CONF12_gas

Title:	Pyridaphenthion_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393507
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17N2O4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Pyridaphenthion_CONF12_gas
S	1.884929	-0.650949	-1.648793
P	2.183002	0.085118	0.093744
O	1.481639	1.543452	0.378343
O	3.663234	0.510658	0.474494
O	1.768272	-0.767165	1.363600
O	-3.771503	2.293808	0.012433
N	-1.948255	0.916182	0.146765
N	-0.628023	0.729186	0.234385
C	-2.685413	-0.287630	-0.044728
C	0.150411	1.738697	0.300437
C	-2.571778	2.164185	0.116465
C	-0.312575	3.087544	0.298566
C	-1.638717	3.279024	0.214733
C	-3.863329	-0.527192	0.648797
C	-2.183495	-1.234511	-0.929745
C	4.723749	0.626180	-0.482328
C	1.030954	-1.997556	1.286638
C	-4.536802	-1.722179	0.449744
C	-2.865215	-2.425279	-1.117438
C	-4.044778	-2.672514	-0.431411
C	5.529219	-0.649290	-0.550007
C	1.959230	-3.179435	1.138292
H	0.392062	3.905787	0.361097
H	-2.074346	4.268148	0.197486
H	-4.255542	0.201565	1.341263
H	-1.261211	-1.042033	-1.463358
H	4.324538	0.880436	-1.466180
H	5.334123	1.461476	-0.140354
H	0.468300	-2.048261	2.217758
H	0.312537	-1.954769	0.467503
H	-5.454195	-1.908048	0.991826
H	-2.473590	-3.157650	-1.810648
H	-4.578449	-3.601206	-0.582725
H	5.918066	-0.925922	0.429123
H	4.926027	-1.471265	-0.933864
H	6.376205	-0.513055	-1.223019
H	2.694796	-3.212085	1.941493
H	1.381517	-4.103410	1.172780
H	2.483213	-3.149717	0.183352

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	P2	1.914961
P2	O4	1.586550
P2	O3	1.643060
P2	O5	1.584589
O3	C10	1.347723
O4	C16	1.433020
O5	C17	1.436462
O6	C11	1.211183
N7	C9	1.424512
N7	C11	1.395425
N7	N8	1.336285
N8	C10	1.276493
C9	C14	1.387751
C9	C15	1.389878
C10	C12	1.426095
C11	C13	1.457095
C12	C13	1.342514
C12	H23	1.081640
C13	H24	1.080942
C14	C18	1.386067
C14	H25	1.079086
C15	H26	1.082773
C15	C19	1.384882
C16	H28	1.089597
C16	C21	1.510029
C16	H27	1.091779
C17	H30	1.090383
C17	H29	1.089098
C17	C22	1.510146
C18	C20	1.386239
C18	H31	1.081670
C19	H32	1.081794
C19	C20	1.386769
C20	H33	1.081744
C21	H36	1.090363
C21	H35	1.089417
C21	H34	1.089230
C22	H38	1.090262
C22	H39	1.089657
C22	H37	1.089612

Total SCF energy

	Value	Units
Total Energy	-1693.86086042	Eh
Nuclear Repulsion	2221.49021770	Eh
Electronic Energy	-3915.35107812	Eh
One Electron Energy	-6740.96024240	Eh
Two Electron Energy	2825.60916428	Eh
Potential Energy	-3382.31940524	Eh
Kinetic Energy	1688.45854482	Eh
Virial Ratio	2.00319955
Dispersion correction	-0.019952388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.71119	-9.45890	1.25230
y	-15.35137	15.11869	-0.23268
z	1.42213	-0.92884	0.49329
μ [Debye]			3.47188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.86086042	Eh
Final Single Point Energy	-1693.88081281
Nuclear Repulsion	2221.4902177	Eh
Dispersion correction	-0.019952388	Eh

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