bensulide_CONF415_gas

Title:	bensulide_CONF415_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379699
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_CONF415_gas
S	-2.334811	-0.542315	-0.841091
S	1.472253	2.036812	-0.532266
S	1.486207	-0.372269	1.925419
P	2.316426	0.321083	0.316746
O	3.818552	0.828964	0.479957
O	2.488367	-0.717395	-0.880921
O	-1.982553	-1.936292	-0.661652
O	-2.484265	0.054884	-2.151371
N	-1.181008	0.322778	-0.043216
C	-1.259561	1.766335	0.007770
C	0.035023	2.364345	0.528795
C	4.831409	-0.075856	0.984718
C	1.480827	-1.680594	-1.276927
C	-3.845915	-0.244454	0.048085
C	5.414090	0.545414	2.235385
C	5.853035	-0.301076	-0.109882
C	2.157138	-3.032996	-1.340815
C	0.885084	-1.241865	-2.596231
C	-4.716207	0.741273	-0.393160
C	-4.122201	-0.989712	1.186684
C	-5.874119	0.992449	0.327681
C	-5.281424	-0.729636	1.898250
C	-6.155432	0.260759	1.471125
H	-2.074815	2.115186	0.656139
H	-1.456524	2.137188	-0.997814
H	-0.062135	3.449952	0.560010
H	0.257081	2.028411	1.542535
H	4.367568	-1.032098	1.250182
H	0.700407	-1.715636	-0.514550
H	-0.826039	-0.133145	0.792629
H	5.862179	1.515608	2.019084
H	6.189810	-0.101175	2.646959
H	4.645578	0.678823	2.995929
H	5.394091	-0.745564	-0.991601
H	6.328056	0.636115	-0.402608
H	6.632316	-0.977740	0.242021
H	1.430695	-3.791776	-1.630968
H	2.565453	-3.315176	-0.370294
H	2.964583	-3.040045	-2.074510
H	1.643711	-1.212272	-3.379366
H	0.107130	-1.941422	-2.898919
H	0.428758	-0.256948	-2.517253
H	-4.501794	1.294528	-1.297154
H	-3.450311	-1.775368	1.505503
H	-6.561034	1.755686	-0.012193
H	-5.507986	-1.308918	2.782962
H	-7.061872	0.456554	2.028108

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	1.648106
S1	O7	1.448950
S1	O8	1.447694
S1	C14	1.778424
S2	P4	2.092170
S2	C11	1.816248
S3	P4	1.938512
P4	O6	1.594493
P4	O5	1.594040
O5	C12	1.448918
O6	C13	1.449038
N9	C10	1.446591
N9	H30	1.016123
C10	H25	1.089736
C10	H24	1.098507
C10	C11	1.518233
C11	H26	1.090393
C11	H27	1.090793
C12	C15	1.513163
C12	C16	1.514131
C12	H28	1.095454
C13	H29	1.091559
C13	C18	1.512599
C13	C17	1.513430
C14	C20	1.388579
C14	C19	1.386998
C15	H31	1.090342
C15	H32	1.090510
C15	H33	1.089420
C16	H35	1.090716
C16	H34	1.088865
C16	H36	1.090408
C17	H39	1.091020
C17	H37	1.089796
C17	H38	1.090072
C18	H42	1.088362
C18	H40	1.090730
C18	H41	1.089134
C19	C21	1.386889
C19	H43	1.081328
C20	C22	1.384833
C20	H44	1.081821
C21	H45	1.081618
C21	C23	1.386352
C22	C23	1.388239
C22	H46	1.081487
C23	H47	1.081757

Total SCF energy

	Value	Units
Total Energy	-2439.75842413	Eh
Nuclear Repulsion	2890.70829175	Eh
Electronic Energy	-5330.46671588	Eh
One Electron Energy	-9108.93411378	Eh
Two Electron Energy	3778.46739790	Eh
Potential Energy	-4872.53544033	Eh
Kinetic Energy	2432.77701620	Eh
Virial Ratio	2.00286973
Dispersion correction	-0.028990041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.07842	-15.58542	-0.50699
y	-5.14896	5.89540	0.74644
z	0.75524	0.26753	1.02276
μ [Debye]			3.46679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.75842413	Eh
Final Single Point Energy	-2439.78741417
Nuclear Repulsion	2890.70829175	Eh
Dispersion correction	-0.028990041	Eh

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