Pyridaphenthion_CONF44_gas

Title:	Pyridaphenthion_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393486
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_CONF44_gas
S	1.374521	-1.481850	1.840013
P	2.088870	-0.170436	0.647353
O	1.449104	1.332054	0.763527
O	2.060067	-0.521738	-0.905346
O	3.584436	0.320767	0.865369
O	-3.784897	2.194852	0.335665
N	-1.909654	0.975527	-0.126809
N	-0.594291	0.760901	-0.036101
C	-2.592278	0.053752	-0.971336
C	0.123707	1.559436	0.655987
C	-2.590870	2.040123	0.462568
C	-0.402216	2.700469	1.330583
C	-1.722293	2.924624	1.226983
C	-3.716618	-0.623513	-0.523922
C	-2.095123	-0.171549	-2.247017
C	1.233380	-1.552253	-1.469396
C	4.621469	-0.635913	1.125892
C	-4.335956	-1.537733	-1.361602
C	-2.717958	-1.090624	-3.075350
C	-3.841259	-1.774677	-2.635468
C	1.995010	-2.851526	-1.583396
C	4.956424	-0.673426	2.598282
H	0.255179	3.345835	1.897343
H	-2.198161	3.770478	1.702760
H	-4.103159	-0.450189	0.469498
H	-1.222066	0.369725	-2.586302
H	0.326292	-1.680226	-0.878860
H	0.940108	-1.180322	-2.450855
H	4.334031	-1.631160	0.774987
H	5.476308	-0.314654	0.531025
H	-5.210669	-2.069441	-1.012167
H	-2.329747	-1.263424	-4.070270
H	-4.330186	-2.489918	-3.283264
H	2.242574	-3.247299	-0.598916
H	1.377516	-3.591754	-2.092885
H	2.913443	-2.728961	-2.157265
H	5.789458	-1.356272	2.767981
H	5.248593	0.311138	2.961842
H	4.106220	-1.023443	3.182030

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	1.911162
P2	O5	1.589191
P2	O3	1.637154
P2	O4	1.592205
O3	C10	1.349053
O4	C16	1.436497
O5	C17	1.434763
O6	C11	1.210680
N7	C9	1.424384
N7	C11	1.394556
N7	N8	1.335841
N8	C10	1.277562
C9	C15	1.387547
C9	C14	1.386725
C10	C12	1.426054
C11	C13	1.456399
C12	H23	1.081611
C12	C13	1.342975
C13	H24	1.080871
C14	H25	1.079972
C14	C18	1.386032
C15	C19	1.385192
C15	H26	1.081813
C16	H28	1.089772
C16	H27	1.089917
C16	C21	1.510360
C17	C22	1.510475
C17	H30	1.089873
C17	H29	1.093742
C18	H31	1.081638
C18	C20	1.386940
C19	H32	1.081866
C19	C20	1.386806
C20	H33	1.081785
C21	H36	1.089893
C21	H35	1.090328
C21	H34	1.089553
C22	H38	1.089452
C22	H39	1.089092
C22	H37	1.090423

Total SCF energy

	Value	Units
Total Energy	-1693.85899542	Eh
Nuclear Repulsion	2215.80145931	Eh
Electronic Energy	-3909.66045473	Eh
One Electron Energy	-6729.50899398	Eh
Two Electron Energy	2819.84853925	Eh
Potential Energy	-3382.31116861	Eh
Kinetic Energy	1688.45217318	Eh
Virial Ratio	2.00320224
Dispersion correction	-0.020034480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.58270	-9.36557	1.21713
y	-13.58118	13.24046	-0.34073
z	-5.65525	5.14736	-0.50789
μ [Debye]			3.46232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.85899542	Eh
Final Single Point Energy	-1693.8790299
Nuclear Repulsion	2215.80145931	Eh
Dispersion correction	-0.020034480	Eh

Report data

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