Pyridaphenthion_CONF14_gas

Title:	Pyridaphenthion_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393505
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_CONF14_gas
S	1.790151	-0.516473	-1.945042
P	2.177110	0.025895	-0.151297
O	1.531735	1.448314	0.344323
O	3.666648	0.454603	0.193232
O	1.830672	-1.005720	1.008628
O	-3.733292	2.209938	0.339386
N	-1.905706	0.837695	0.228478
N	-0.582377	0.652049	0.225647
C	-2.648693	-0.350159	-0.030936
C	0.199856	1.652687	0.353707
C	-2.529619	2.078230	0.360739
C	-0.261750	2.992207	0.513716
C	-1.591124	3.182371	0.520037
C	-3.781492	-0.665459	0.706558
C	-2.192715	-1.209266	-1.023920
C	4.763846	-0.379400	-0.206281
C	0.929100	-2.116257	0.874788
C	-4.453934	-1.849034	0.444575
C	-2.871360	-2.390924	-1.271956
C	-4.004797	-2.714375	-0.540809
C	5.494597	0.232439	-1.377242
C	0.043302	-2.194761	2.093223
H	0.445666	3.803140	0.622128
H	-2.026824	4.165690	0.627371
H	-4.139943	-0.005184	1.481160
H	-1.308183	-0.956579	-1.595352
H	5.410022	-0.462529	0.667670
H	4.420744	-1.386957	-0.457377
H	0.333736	-2.015720	-0.032130
H	1.538007	-3.017051	0.775416
H	-5.335696	-2.094367	1.021086
H	-2.514785	-3.055069	-2.047870
H	-4.536478	-3.635359	-0.739345
H	4.852239	0.278514	-2.255418
H	5.841434	1.238452	-1.144206
H	6.365520	-0.375336	-1.624492
H	-0.609199	-3.063673	2.005719
H	0.623928	-2.299136	3.009370
H	-0.589686	-1.313393	2.178185

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	1.913484
P2	O3	1.638726
P2	O4	1.587833
P2	O5	1.590495
O3	C10	1.347501
O4	C16	1.434927
O5	C17	1.436676
O6	C11	1.211046
N7	C11	1.394879
N7	N8	1.336290
N7	C9	1.424894
N8	C10	1.276544
C9	C14	1.388000
C9	C15	1.389963
C10	C12	1.425832
C11	C13	1.457833
C12	H23	1.081574
C12	C13	1.342921
C13	H24	1.080866
C14	H25	1.079101
C14	C18	1.386241
C15	H26	1.082951
C15	C19	1.385062
C16	C21	1.509799
C16	H28	1.093590
C16	H27	1.090066
C17	H30	1.091821
C17	C22	1.508438
C17	H29	1.089526
C18	C20	1.386189
C18	H31	1.081692
C19	C20	1.387039
C19	H32	1.081793
C20	H33	1.081810
C21	H35	1.089341
C21	H34	1.089009
C21	H36	1.090426
C22	H38	1.089654
C22	H37	1.090148
C22	H39	1.088440

Total SCF energy

	Value	Units
Total Energy	-1693.86081831	Eh
Nuclear Repulsion	2238.71982843	Eh
Electronic Energy	-3932.58064673	Eh
One Electron Energy	-6775.29622246	Eh
Two Electron Energy	2842.71557573	Eh
Potential Energy	-3382.31433288	Eh
Kinetic Energy	1688.45351457	Eh
Virial Ratio	2.00320252
Dispersion correction	-0.021241090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.41949	-5.32281	1.09668
y	-13.07994	12.53929	-0.54065
z	3.04743	-2.34297	0.70445
μ [Debye]			3.58679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.86081831	Eh
Final Single Point Energy	-1693.8820594
Nuclear Repulsion	2238.71982843	Eh
Dispersion correction	-0.021241090	Eh

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