esprocarb_CONF5_water

Title:	esprocarb_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367956
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_CONF5_water
S	-0.488591	1.888341	0.064464
O	0.453128	0.121695	1.774772
N	1.817949	0.569626	0.014523
C	2.779307	-0.474557	0.404787
C	2.647301	-1.712678	-0.504249
C	4.195380	0.083439	0.457201
C	3.505955	-2.858089	0.025555
C	1.199209	-2.174170	-0.641103
C	2.040917	1.266082	-1.247963
C	0.692237	0.711555	0.731593
C	2.583327	2.677473	-1.095772
C	-1.969100	1.476814	1.040382
C	-2.753419	0.349382	0.439680
C	-2.511563	-0.976112	0.795911
C	-3.737752	0.618319	-0.509187
C	-3.235330	-2.007043	0.212142
C	-4.463107	-0.410961	-1.092013
C	-4.211958	-1.728950	-0.734684
H	2.511013	-0.780023	1.415664
H	3.018573	-1.451901	-1.502197
H	4.585594	0.329652	-0.531863
H	4.240807	0.978735	1.076822
H	4.870387	-0.646773	0.900927
H	3.219516	-3.123358	1.046243
H	3.377562	-3.747588	-0.592500
H	4.569307	-2.620347	0.028474
H	0.771818	-2.440782	0.328165
H	0.556114	-1.418489	-1.094870
H	1.145710	-3.060420	-1.275231
H	2.742944	0.672892	-1.831815
H	1.117999	1.274153	-1.831182
H	3.554847	2.680672	-0.602813
H	2.706935	3.127633	-2.080991
H	1.912863	3.317812	-0.522765
H	-2.554722	2.396522	1.041481
H	-1.671394	1.279070	2.068408
H	-1.762587	-1.207875	1.540911
H	-3.940328	1.644791	-0.791987
H	-3.038906	-3.030733	0.503607
H	-5.226657	-0.182934	-1.824370
H	-4.777213	-2.533421	-1.186854

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	1.795617
S1	C12	1.820351
O2	C10	1.222019
N3	C9	1.458985
N3	C4	1.472017
N3	C10	1.342222
C4	C6	1.522948
C4	H19	1.089570
C4	C5	1.541660
C5	H20	1.096243
C5	C8	1.525999
C5	C7	1.526416
C6	H22	1.089747
C6	H21	1.091391
C6	H23	1.088915
C7	H26	1.089609
C7	H25	1.090727
C7	H24	1.092803
C8	H29	1.091063
C8	H28	1.091114
C8	H27	1.092349
C9	C11	1.519669
C9	H30	1.088852
C9	H31	1.091782
C11	H32	1.089436
C11	H33	1.090220
C11	H34	1.089905
C12	C13	1.499034
C12	H36	1.088379
C12	H35	1.090329
C13	C15	1.393408
C13	C14	1.393675
C14	C16	1.388324
C14	H37	1.081529
C15	H38	1.083816
C15	C17	1.387531
C16	H39	1.082347
C16	C18	1.388387
C17	C18	1.388472
C17	H40	1.082290
C18	H41	1.082194

Solvation input


CPCM Dielectric	-0.02382801Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1113.72704884	Eh
Nuclear Repulsion	1513.21698900	Eh
Electronic Energy	-2626.94403784	Eh
One Electron Energy	-4527.11247304	Eh
Two Electron Energy	1900.16843520	Eh
Potential Energy	-2223.38124923	Eh
Kinetic Energy	1109.65420039	Eh
Virial Ratio	2.00367038
Dispersion correction	-0.020644355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.58441	-19.73278	0.85163
y	-8.05489	8.19509	0.14020
z	-5.68762	4.27978	-1.40784
μ [Debye]			4.19740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72704884	Eh
Final Single Point Energy	-1113.7476932
CPCM Dielectric	-0.02382801	Eh
Nuclear Repulsion	1513.216989	Eh
Dispersion correction	-0.020644355	Eh

Report data

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