Mecarbam_CONF1093_octanol

Title:	Mecarbam_CONF1093_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382437
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Mecarbam_CONF1093_octanol
S	0.065784	-1.030747	0.438427
S	-2.884307	-0.690000	2.134031
P	-1.969262	-0.523389	0.451617
O	-2.083101	0.957676	-0.131929
O	-2.459653	-1.444828	-0.760035
O	3.632974	0.837427	-1.158443
O	0.465427	2.424583	1.583490
O	2.927191	-0.569086	0.425627
N	2.047898	1.552619	0.229519
C	0.666628	0.087471	1.745341
C	1.057373	1.440746	1.199743
C	-1.556838	1.355049	-1.415828
C	-3.161989	-2.691420	-0.589495
C	2.223384	2.847472	-0.430616
C	2.879807	0.501144	-0.130267
C	-1.627142	2.857002	-1.511187
C	-2.234368	-3.825072	-0.232830
C	4.563781	-0.138036	-1.664101
C	3.897078	-1.139252	-2.576697
H	1.485416	-0.416275	2.251946
H	-0.125481	0.245601	2.477347
H	-2.150117	0.889782	-2.205112
H	-0.526013	1.006434	-1.518317
H	-3.645771	-2.869719	-1.548872
H	-3.943341	-2.569821	0.162935
H	1.970742	2.783659	-1.487281
H	3.246590	3.200739	-0.324492
H	1.569940	3.574182	0.035386
H	-2.654847	3.215606	-1.447848
H	-1.224702	3.169198	-2.475356
H	-1.041453	3.341712	-0.730632
H	-1.788680	-3.694289	0.753776
H	-1.435553	-3.937317	-0.966362
H	-2.803822	-4.755248	-0.215431
H	5.079342	-0.626651	-0.836573
H	5.296016	0.453010	-2.211341
H	3.170124	-1.760231	-2.054351
H	3.398723	-0.646241	-3.411781
H	4.660196	-1.800126	-2.989759

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	1.821936
S1	P3	2.097379
S2	P3	1.922390
P3	O4	1.595944
P3	O5	1.599260
O4	C12	1.443348
O5	C13	1.440955
O6	C15	1.318140
O6	C18	1.440007
O7	C11	1.210618
O8	C15	1.206920
N9	C15	1.388207
N9	C11	1.391039
N9	C14	1.463973
C10	H20	1.086657
C10	C11	1.510534
C10	H21	1.090080
C12	C16	1.506618
C12	H22	1.091523
C12	H23	1.092994
C13	C17	1.507600
C13	H24	1.089146
C13	H25	1.091535
C14	H27	1.087663
C14	H26	1.088320
C14	H28	1.082707
C16	H29	1.090315
C16	H30	1.090434
C16	H31	1.089606
C17	H34	1.090783
C17	H32	1.090474
C17	H33	1.090309
C18	H36	1.088566
C18	H35	1.090573
C18	C19	1.509887
C19	H39	1.090745
C19	H38	1.090313
C19	H37	1.089460

Solvation input


CPCM Dielectric	-0.03041064Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1961.99521816	Eh
Nuclear Repulsion	2140.67946062	Eh
Electronic Energy	-4102.67467878	Eh
One Electron Energy	-6959.18299275	Eh
Two Electron Energy	2856.50831398	Eh
Potential Energy	-3918.33658982	Eh
Kinetic Energy	1956.34137167	Eh
Virial Ratio	2.00289001
Dispersion correction	-0.020671844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.56063	-7.42314	2.13749
y	-0.56391	0.25327	-0.31064
z	-18.75556	15.68609	-3.06947
μ [Debye]			9.54005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99521816	Eh
Final Single Point Energy	-1962.01589
CPCM Dielectric	-0.03041064	Eh
Nuclear Repulsion	2140.67946062	Eh
Dispersion correction	-0.020671844	Eh

Report data

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