vernolate_CONF182_gas

Title:	vernolate_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365646
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
vernolate_CONF182_gas
S	-1.051129	-1.088310	-0.986226
O	-0.774514	1.520773	-0.790479
N	1.177724	0.371023	-0.735647
C	1.907081	-0.882427	-0.805942
C	1.951307	1.607044	-0.717744
C	2.451517	-1.397816	0.524238
C	2.380097	2.105297	0.660415
C	-0.173276	0.472140	-0.816399
C	1.389358	-1.661030	1.579537
C	1.236623	2.396226	1.619713
C	-2.756928	-0.483130	-0.886136
C	-3.229333	-0.192305	0.530243
C	-3.218377	-1.408403	1.442439
H	2.738120	-0.742372	-1.503198
H	1.276604	-1.648850	-1.258682
H	1.367966	2.381709	-1.214074
H	2.841734	1.439711	-1.329984
H	2.995012	-2.322453	0.310987
H	3.197131	-0.701701	0.914138
H	3.074791	1.397469	1.118181
H	2.957705	3.019758	0.495991
H	0.675263	-2.415460	1.250072
H	1.843980	-2.010944	2.506314
H	0.823588	-0.759396	1.813204
H	0.543339	3.128155	1.207861
H	0.663643	1.497995	1.847875
H	1.619635	2.785242	2.563402
H	-3.350950	-1.283297	-1.334016
H	-2.850214	0.393634	-1.524722
H	-2.622280	0.608881	0.953252
H	-4.246905	0.203832	0.460231
H	-3.855088	-2.204910	1.052988
H	-2.211854	-1.812928	1.551943
H	-3.581838	-1.154235	2.437918

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	C11	1.812736
S1	C8	1.798464
O2	C8	1.209045
N3	C4	1.451909
N3	C5	1.458252
N3	C8	1.357183
C4	C6	1.526897
C4	H14	1.093804
C4	H15	1.090816
C5	H17	1.093480
C5	H16	1.089374
C5	C7	1.526905
C6	H19	1.092034
C6	C9	1.520237
C6	H18	1.093534
C7	H20	1.092323
C7	H21	1.094032
C7	C10	1.520666
C9	H23	1.089971
C9	H24	1.089789
C9	H22	1.089791
C10	H27	1.090220
C10	H25	1.089029
C10	H26	1.089579
C11	C12	1.521143
C11	H29	1.088673
C11	H28	1.092578
C12	H30	1.090573
C12	H31	1.094202
C12	C13	1.520235
C13	H33	1.090284
C13	H34	1.089809
C13	H32	1.091557

Total SCF energy

	Value	Units
Total Energy	-921.97566126	Eh
Nuclear Repulsion	1010.41987493	Eh
Electronic Energy	-1932.39553618	Eh
One Electron Energy	-3266.57321594	Eh
Two Electron Energy	1334.17767976	Eh
Potential Energy	-1840.76130601	Eh
Kinetic Energy	918.78564475	Eh
Virial Ratio	2.00347199
Dispersion correction	-0.016089672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.91480	-3.22826	0.68654
y	-0.23906	-0.18361	-0.42267
z	12.01173	-11.87578	0.13595
μ [Debye]			2.07817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97566126	Eh
Final Single Point Energy	-921.99175093
Nuclear Repulsion	1010.41987493	Eh
Dispersion correction	-0.016089672	Eh

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