esprocarb_CONF54_gas

Title:	esprocarb_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368095
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF54_gas
S	-0.455623	1.815863	0.458525
O	0.418042	-0.356428	1.675265
N	1.854245	0.536432	0.156338
C	2.909485	-0.429073	0.486023
C	3.141241	-1.438990	-0.649791
C	4.182155	0.293038	0.926218
C	4.258005	-2.417095	-0.291712
C	1.866534	-2.210168	-0.978324
C	2.096032	1.518129	-0.890710
C	0.690878	0.481915	0.846072
C	1.469439	1.188108	-2.239448
C	-1.917101	1.258999	1.388283
C	-2.826788	0.390544	0.573186
C	-2.648946	-0.989811	0.529385
C	-3.861713	0.957212	-0.164294
C	-3.489190	-1.781813	-0.238015
C	-4.702607	0.166242	-0.931909
C	-4.518455	-1.207838	-0.970486
H	2.538142	-0.987322	1.345860
H	3.461341	-0.889435	-1.544525
H	3.942808	1.106674	1.610658
H	4.844463	-0.390571	1.454671
H	4.750075	0.705873	0.089991
H	5.228133	-1.930522	-0.194679
H	4.045060	-2.930395	0.649209
H	4.357872	-3.182178	-1.062350
H	1.529903	-2.788473	-0.115840
H	1.045036	-1.558740	-1.273614
H	2.040788	-2.908602	-1.798015
H	1.764567	2.504107	-0.555112
H	3.175158	1.611579	-1.007781
H	1.886232	0.276146	-2.664879
H	0.390280	1.067001	-2.162319
H	1.662655	1.999689	-2.941914
H	-2.421590	2.177678	1.689416
H	-1.569915	0.758474	2.290595
H	-1.845805	-1.441927	1.096332
H	-4.012221	2.030477	-0.138778
H	-3.341021	-2.853853	-0.260266
H	-5.504583	0.623561	-1.497035
H	-5.175344	-1.828403	-1.565824

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	C10	1.801131
S1	C12	1.819468
O2	C10	1.210297
N3	C9	1.455507
N3	C4	1.467795
N3	C10	1.353561
C4	H19	1.090347
C4	C5	1.537438
C4	C6	1.528040
C5	C7	1.527112
C5	H20	1.097736
C5	C8	1.525624
C6	H22	1.088685
C6	H23	1.091898
C6	H21	1.089839
C7	H25	1.092774
C7	H24	1.089641
C7	H26	1.090508
C8	H27	1.091621
C8	H29	1.090902
C8	H28	1.089226
C9	H30	1.092999
C9	H31	1.089473
C9	C11	1.523360
C11	H33	1.088669
C11	H34	1.090621
C11	H32	1.089212
C12	H36	1.088683
C12	H35	1.090487
C12	C13	1.498709
C13	C14	1.392453
C13	C15	1.391423
C14	C16	1.386427
C14	H37	1.082069
C15	H38	1.084067
C15	C17	1.386351
C16	C18	1.387569
C16	H39	1.082460
C17	C18	1.386902
C17	H40	1.082439
C18	H41	1.082142

Total SCF energy

	Value	Units
Total Energy	-1113.71984343	Eh
Nuclear Repulsion	1503.88770821	Eh
Electronic Energy	-2617.60755165	Eh
One Electron Energy	-4507.70441460	Eh
Two Electron Energy	1890.09686295	Eh
Potential Energy	-2223.39582328	Eh
Kinetic Energy	1109.67597985	Eh
Virial Ratio	2.00364418
Dispersion correction	-0.020173381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.34926	-20.67006	0.67920
y	-8.37350	8.61716	0.24366
z	-8.32149	7.65775	-0.66374
μ [Debye]			2.49205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71984343	Eh
Final Single Point Energy	-1113.74001681
Nuclear Repulsion	1503.88770821	Eh
Dispersion correction	-0.020173381	Eh

Report data

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