bensulide_CONF402_gas

Title:	bensulide_CONF402_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302048
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H24NO4PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
bensulide_CONF402_gas
S	-2.443956	-0.440118	-0.809229
S	1.614699	1.627644	-0.705333
S	1.604608	-0.832852	1.668132
P	2.444003	-0.153546	0.058893
O	4.006006	0.148010	0.173828
O	2.526291	-1.087497	-1.220268
O	-2.177584	-1.863334	-0.822280
O	-2.660040	0.319413	-2.022321
N	-1.166096	0.246773	-0.034893
C	-1.060010	1.679964	0.106798
C	0.346577	2.084486	0.512572
C	4.646643	0.544219	1.400017
C	1.343306	-1.586197	-1.897852
C	-3.853429	-0.154719	0.238123
C	4.250871	1.953951	1.797362
C	6.135327	0.407513	1.157127
C	1.071842	-3.001808	-1.438321
C	1.613425	-1.476775	-3.382160
C	-4.126305	-1.037054	1.274585
C	-4.651228	0.958022	0.013862
C	-5.208623	-0.789670	2.103273
C	-5.730472	1.196442	0.851184
C	-6.007442	0.326483	1.894837
H	-1.752295	2.076458	0.861897
H	-1.315508	2.141127	-0.846769
H	0.393205	3.170171	0.602527
H	0.617758	1.662873	1.481693
H	4.338143	-0.151891	2.186358
H	0.491732	-0.950035	-1.645204
H	-0.757170	-0.320647	0.701998
H	4.449817	2.662853	0.993280
H	4.822573	2.261610	2.673410
H	3.194794	2.018311	2.060590
H	6.473687	1.093861	0.379988
H	6.681032	0.638141	2.072009
H	6.394752	-0.607040	0.856707
H	1.906416	-3.660347	-1.682065
H	0.176665	-3.378736	-1.931052
H	0.897549	-3.041919	-0.364246
H	2.474483	-2.079892	-3.673940
H	0.745531	-1.831982	-3.937627
H	1.797971	-0.443065	-3.674288
H	-3.514010	-1.916717	1.421213
H	-4.446145	1.619316	-0.816657
H	-5.434612	-1.475780	2.908330
H	-6.361538	2.058003	0.679255
H	-6.853933	0.512452	2.542463

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	C14	1.779048
S1	N9	1.644488
S1	O7	1.447988
S1	O8	1.447471
S2	P4	2.108180
S2	C11	1.816626
S3	P4	1.937960
P4	O5	1.594992
P4	O6	1.585966
O5	C12	1.439075
O6	C13	1.451646
N9	C10	1.444080
N9	H30	1.015970
C10	C11	1.518808
C10	H24	1.098472
C10	H25	1.089606
C11	H27	1.091097
C11	H26	1.090403
C12	C15	1.517189
C12	C16	1.514551
C12	H28	1.094565
C13	C17	1.512883
C13	C18	1.512649
C13	H29	1.092571
C14	C19	1.388247
C14	C20	1.387432
C15	H32	1.090393
C15	H33	1.090289
C15	H31	1.090261
C16	H34	1.090645
C16	H35	1.089951
C16	H36	1.089436
C17	H37	1.090687
C17	H38	1.089128
C17	H39	1.088864
C18	H40	1.091012
C18	H41	1.089934
C18	H42	1.089932
C19	C21	1.385401
C19	H43	1.081763
C20	C22	1.386622
C20	H44	1.081263
C21	C23	1.388292
C21	H45	1.081635
C22	C23	1.386634
C22	H46	1.081708
C23	H47	1.081920

Total SCF energy

	Value	Units
Total Energy	-2439.75681505	Eh
Nuclear Repulsion	2882.43538013	Eh
Electronic Energy	-5322.19219518	Eh
One Electron Energy	-9092.31000907	Eh
Two Electron Energy	3770.11781389	Eh
Potential Energy	-4872.52493443	Eh
Kinetic Energy	2432.76811938	Eh
Virial Ratio	2.00287273
Dispersion correction	-0.028100990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.71450	-13.06909	-0.35459
y	2.79948	-1.45248	1.34700
z	3.30606	-1.87272	1.43334
μ [Debye]			5.08017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.75681505	Eh
Nuclear Repulsion	2882.43538013	Eh
Dispersion correction	-0.028100990	Eh

Report data

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