benomyl_CONF74_gas

Title:	benomyl_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251928
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
benomyl_CONF74_gas
O	-0.524130	-2.726121	0.399370
O	2.528140	2.664994	0.531667
O	0.484314	3.453362	0.083468
N	-0.771817	-0.467956	0.246498
N	1.289747	-1.423424	0.787010
N	-1.414699	1.604636	-0.072826
N	0.895464	1.196772	0.406415
C	2.781975	-3.120986	-0.297381
C	2.209686	-2.522242	0.985276
C	-2.149724	-0.497808	-0.016962
C	3.842542	-2.284845	-1.010481
C	-2.542369	0.824996	-0.215152
C	-0.340947	0.841850	0.205291
C	0.010912	-1.645121	0.480580
C	-3.078320	-1.523420	-0.094932
C	-3.848350	1.177266	-0.494030
C	3.363327	-0.967596	-1.610822
C	-4.393036	-1.172545	-0.375215
C	-4.776446	0.149859	-0.572076
C	1.223988	2.514219	0.318720
C	3.034443	3.986911	0.472772
H	1.960246	-3.354730	-0.979772
H	3.229024	-4.082982	-0.030264
H	3.019236	-2.150461	1.617055
H	1.701144	-3.302001	1.552857
H	4.672024	-2.092075	-0.321921
H	4.263427	-2.897999	-1.811780
H	1.618805	-0.460591	0.774704
H	-2.797790	-2.552207	0.052604
H	-4.133728	2.209642	-0.644164
H	4.138112	-0.532416	-2.242935
H	2.477555	-1.113593	-2.231761
H	3.114528	-0.219530	-0.859320
H	-5.135912	-1.955519	-0.441734
H	-5.810113	0.382391	-0.788401
H	4.099463	3.906520	0.675070
H	2.888365	4.435996	-0.510454
H	2.573891	4.633607	1.220618
H	-1.314085	2.607661	-0.153316

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.208895
O2	C21	1.416784
O2	C20	1.329997
O3	C20	1.218380
N4	C14	1.432891
N4	C10	1.403186
N4	C13	1.379470
N5	C9	1.446720
N5	C14	1.333592
N5	H28	1.017584
N6	C12	1.378309
N6	C13	1.346156
N6	H39	1.011267
N7	C20	1.360619
N7	C13	1.301973
C8	C11	1.527235
C8	C9	1.526833
C8	H23	1.093911
C8	H22	1.093404
C9	H24	1.092125
C9	H25	1.090315
C10	C12	1.394009
C10	C15	1.385731
C11	C17	1.524861
C11	H26	1.095133
C11	H27	1.093244
C12	C16	1.381106
C15	C18	1.389298
C15	H29	1.076507
C16	C19	1.386729
C16	H30	1.081564
C17	H32	1.091546
C17	H31	1.090523
C17	H33	1.089155
C18	C19	1.390867
C18	H34	1.081359
C19	H35	1.081358
C21	H37	1.090756
C21	H38	1.090687
C21	H36	1.087039

Total SCF energy

	Value	Units
Total Energy	-989.18377807	Eh
Nuclear Repulsion	1719.94002145	Eh
Electronic Energy	-2709.12379952	Eh
One Electron Energy	-4762.32034259	Eh
Two Electron Energy	2053.19654307	Eh
Potential Energy	-1974.25008384	Eh
Kinetic Energy	985.06630576	Eh
Virial Ratio	2.00417989
Dispersion correction	-0.017363995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.06557	-18.93742	0.12814
y	-6.63413	7.28095	0.64682
z	-4.98797	4.92529	-0.06268
μ [Debye]			1.68360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18377807	Eh
Final Single Point Energy	-989.20114207
Nuclear Repulsion	1719.94002145	Eh
Dispersion correction	-0.017363995	Eh

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