bensulide_CONF67_gas

Title:	bensulide_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379693
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_CONF67_gas
S	-2.605713	1.116419	-1.528849
S	1.768361	1.908627	0.154524
S	0.435712	-0.783593	1.777470
P	1.604758	-0.160097	0.385568
O	3.160510	-0.518994	0.509183
O	1.281208	-0.672564	-1.096770
O	-2.635424	0.309534	-2.731820
O	-3.498711	2.237454	-1.319929
N	-1.082186	1.714286	-1.419593
C	-0.723385	2.857426	-0.617475
C	0.111537	2.518637	0.606225
C	3.860817	-0.322151	1.757528
C	0.776479	-2.008600	-1.350561
C	-2.825920	0.007616	-0.153035
C	5.112054	0.475051	1.455192
C	4.139550	-1.680386	2.366711
C	1.852248	-3.047873	-1.103004
C	0.280489	-2.012024	-2.780699
C	-3.098564	0.529267	1.104042
C	-2.735537	-1.361544	-0.352319
C	-3.241310	-0.331740	2.178756
C	-2.890244	-2.214882	0.729302
C	-3.133470	-1.702552	1.993623
H	-1.639238	3.358408	-0.303530
H	-0.186503	3.574833	-1.242379
H	0.280517	3.417214	1.200906
H	-0.371206	1.778305	1.248008
H	3.224877	0.250447	2.441901
H	-0.060254	-2.181742	-0.667006
H	-0.343531	1.119136	-1.769864
H	5.760227	-0.057247	0.757901
H	5.673877	0.648979	2.373043
H	4.865105	1.445236	1.024493
H	4.679346	-1.566567	3.307053
H	3.209707	-2.209166	2.575323
H	4.748913	-2.291395	1.699167
H	1.473057	-4.034162	-1.371931
H	2.147753	-3.087550	-0.055149
H	2.738669	-2.849795	-1.705996
H	-0.139298	-2.989879	-3.018341
H	-0.501656	-1.271392	-2.946468
H	1.093594	-1.820093	-3.481695
H	-3.217303	1.595357	1.244584
H	-2.565475	-1.759124	-1.343527
H	-3.447667	0.068155	3.162226
H	-2.824345	-3.284484	0.580984
H	-3.247380	-2.372168	2.835600

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	1.640279
S1	O8	1.448383
S1	O7	1.448822
S1	C14	1.780674
S2	C11	1.822419
S2	P4	2.088005
S3	P4	1.921668
P4	O6	1.601447
P4	O5	1.601391
O5	C12	1.444833
O6	C13	1.450570
N9	H30	1.011190
N9	C10	1.441839
C10	C11	1.519643
C10	H25	1.092438
C10	H24	1.090106
C11	H26	1.090706
C11	H27	1.092253
C12	C15	1.514111
C12	H28	1.095744
C12	C16	1.514463
C13	C17	1.516131
C13	C18	1.513708
C13	H29	1.094234
C14	C20	1.386536
C14	C19	1.388055
C15	H33	1.089837
C15	H32	1.090113
C15	H31	1.090726
C16	H34	1.090219
C16	H36	1.090995
C16	H35	1.089833
C17	H38	1.089448
C17	H39	1.090219
C17	H37	1.090355
C18	H42	1.090584
C18	H41	1.089847
C18	H40	1.090365
C19	H43	1.081850
C19	C21	1.384456
C20	H44	1.081427
C20	C22	1.386371
C21	H45	1.081532
C21	C23	1.387454
C22	C23	1.385694
C22	H46	1.081845
C23	H47	1.081798

Total SCF energy

	Value	Units
Total Energy	-2439.75564311	Eh
Nuclear Repulsion	3003.22389241	Eh
Electronic Energy	-5442.97953552	Eh
One Electron Energy	-9333.53299634	Eh
Two Electron Energy	3890.55346082	Eh
Potential Energy	-4872.52729838	Eh
Kinetic Energy	2432.77165526	Eh
Virial Ratio	2.00287079
Dispersion correction	-0.032591185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.34443	-17.78465	1.55978
y	-13.42371	12.77849	-0.64522
z	5.30420	-3.88702	1.41719
μ [Debye]			5.60213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.75564311	Eh
Final Single Point Energy	-2439.7882343
Nuclear Repulsion	3003.22389241	Eh
Dispersion correction	-0.032591185	Eh

Report data

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