bensulide_CONF131_gas

Title:	bensulide_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379706
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H24NO4PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
bensulide_CONF131_gas
S	-2.408249	-0.677496	1.465529
S	0.929349	1.932602	-0.256628
S	2.416966	-0.437645	1.697319
P	1.933253	0.099488	-0.098079
O	3.150115	0.325566	-1.112090
O	1.032807	-0.907195	-0.940001
O	-3.258354	-0.317435	2.585838
O	-2.039926	-2.063590	1.253498
N	-0.978623	0.160904	1.479714
C	-1.007653	1.582613	1.748354
C	0.339757	2.211209	1.441849
C	4.260362	1.178905	-0.759799
C	1.053858	-2.345583	-0.725516
C	-3.173026	-0.008287	0.007186
C	4.455339	2.165959	-1.891260
C	5.472417	0.306607	-0.508578
C	2.397900	-2.928545	-1.115369
C	-0.084896	-2.916543	-1.541548
C	-4.518132	0.325723	0.062154
C	-2.441818	0.125403	-1.165590
C	-5.143722	0.791563	-1.084468
C	-3.076724	0.601979	-2.300629
C	-4.425410	0.929754	-2.262450
H	-1.268804	1.812952	2.787199
H	-1.771086	2.037289	1.114234
H	0.268194	3.294315	1.547175
H	1.111987	1.866616	2.130912
H	4.018434	1.728385	0.156858
H	0.865065	-2.525531	0.336070
H	-0.242855	-0.359210	1.951993
H	3.563927	2.775509	-2.038107
H	4.682489	1.653405	-2.826725
H	5.285732	2.834125	-1.663093
H	5.294537	-0.377793	0.320301
H	5.724469	-0.276068	-1.395497
H	6.333399	0.925938	-0.256122
H	2.637563	-2.707152	-2.155691
H	2.368980	-4.011783	-0.997262
H	3.204387	-2.555866	-0.484636
H	-1.046802	-2.531723	-1.210237
H	0.042236	-2.704851	-2.603795
H	-0.109527	-3.998599	-1.414198
H	-5.068220	0.229521	0.988032
H	-1.387025	-0.110985	-1.187644
H	-6.192832	1.052929	-1.052492
H	-2.513562	0.719644	-3.216569
H	-4.916310	1.299825	-3.152968

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	N9	1.657391
S1	O8	1.449785
S1	C14	1.777495
S1	O7	1.451694
S2	C11	1.819358
S2	P4	2.096012
S3	P4	1.935444
P4	O6	1.591555
P4	O5	1.600026
O5	C12	1.443934
O6	C13	1.454444
N9	C10	1.447158
N9	H30	1.017310
C10	H25	1.091636
C10	H24	1.095653
C10	C11	1.518088
C11	H26	1.090566
C11	H27	1.090821
C12	C16	1.514296
C12	H28	1.095773
C12	C15	1.514099
C13	H29	1.093155
C13	C17	1.516008
C13	C18	1.512833
C14	C20	1.388503
C14	C19	1.387045
C15	H33	1.089981
C15	H32	1.090598
C15	H31	1.089831
C16	H36	1.090227
C16	H34	1.089534
C16	H35	1.090718
C17	H37	1.090286
C17	H38	1.090041
C17	H39	1.089557
C18	H42	1.089803
C18	H41	1.090571
C18	H40	1.087712
C19	H43	1.081250
C19	C21	1.386763
C20	H44	1.081182
C20	C22	1.385115
C21	H45	1.081650
C21	C23	1.386618
C22	C23	1.388470
C22	H46	1.081639
C23	H47	1.082108

Total SCF energy

	Value	Units
Total Energy	-2439.75583953	Eh
Nuclear Repulsion	2960.53200912	Eh
Electronic Energy	-5400.28784864	Eh
One Electron Energy	-9248.34082201	Eh
Two Electron Energy	3848.05297337	Eh
Potential Energy	-4872.52293632	Eh
Kinetic Energy	2432.76709680	Eh
Virial Ratio	2.00287275
Dispersion correction	-0.030428151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.34470	-16.66669	0.67802
y	-0.55013	1.98088	1.43075
z	-13.60306	12.22242	-1.38063
μ [Debye]			5.33953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.75583953	Eh
Final Single Point Energy	-2439.78626768
Nuclear Repulsion	2960.53200912	Eh
Dispersion correction	-0.030428151	Eh

Report data

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